1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

C87H85F7N18O6 — CID 123323613

IUPAC1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3ccncc3)nn2-c2cccc(C(COC)N3CC(NC(=O)Nc4c(C)c(-c5ccccn5)nn4-c4cccc(C(COC)N5CC(NC(=O)Nc6c(C)c(-c7cncc(F)c7)nn6-c6ccccc6)C(c6ccc(F)c(F)c6)C5)c4)C(c4ccc(F)c(F)c4)C3)c2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C87H85F7N18O6/c1-50-79(53-27-30-95-31-28-53)104-111(83(50)102-85(113)98-74-45-107(32-33-116-4)42-64(74)54-21-24-67(89)70(92)37-54)62-18-12-14-57(35-62)77(48-117-5)108-44-66(56-23-26-69(91)72(94)39-56)76(47-108)100-87(115)103-84-52(3)81(73-20-10-11-29-97-73)106-112(84)63-19-13-15-58(36-63)78(49-118-6)109-43-65(55-22-25-68(90)71(93)38-55)75(46-109)99-86(114)101-82-51(2)80(59-34-60(88)41-96-40-59)105-110(82)61-16-8-7-9-17-61/h7-31,34-41,64-66,74-78H,32-33,42-49H2,1-6H3,(H2,98,102,113)(H2,99,101,114)(H2,100,103,115)
InChIKeyYPZPPQOZBHWCRG-UHFFFAOYSA-N
MW1611.74 g/mol
LogP14.52
Rot. Bonds26

About 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 123323613) has the molecular formula C87H85F7N18O6 and a molecular weight of 1611.74 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID123323613
Molecular FormulaC87H85F7N18O6
Molecular Weight1611.74 g/mol
Exact Mass1610.68
IUPAC Name1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3ccncc3)nn2-c2cccc(C(COC)N3CC(NC(=O)Nc4c(C)c(-c5ccccn5)nn4-c4cccc(C(COC)N5CC(NC(=O)Nc6c(C)c(-c7cncc(F)c7)nn6-c6ccccc6)C(c6ccc(F)c(F)c6)C5)c4)C(c4ccc(F)c(F)c4)C3)c2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C87H85F7N18O6/c1-50-79(53-27-30-95-31-28-53)104-111(83(50)102-85(113)98-74-45-107(32-33-116-4)42-64(74)54-21-24-67(89)70(92)37-54)62-18-12-14-57(35-62)77(48-117-5)108-44-66(56-23-26-69(91)72(94)39-56)76(47-108)100-87(115)103-84-52(3)81(73-20-10-11-29-97-73)106-112(84)63-19-13-15-58(36-63)78(49-118-6)109-43-65(55-22-25-68(90)71(93)38-55)75(46-109)99-86(114)101-82-51(2)80(59-34-60(88)41-96-40-59)105-110(82)61-16-8-7-9-17-61/h7-31,34-41,64-66,74-78H,32-33,42-49H2,1-6H3,(H2,98,102,113)(H2,99,101,114)(H2,100,103,115)
InChIKeyYPZPPQOZBHWCRG-UHFFFAOYSA-N
XLogP14.52
TPSA252.93 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001611.74
LogP ≤ 514.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[4-(3,4-Difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea
CID 123381869
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355221
1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495072
1-[(1R,2S,4S)-2-(3,4-difluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-[2-[[4-[5-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-3-(2-methylpyrimidin-5-yl)pyrazol-1-yl]phenyl]methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 137495084
1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
CID 137495144
1-[(2S,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[1-[3-[[4-[5-[[4-[(1R)-4,5-difluorocyclohexa-2,4-dien-1-yl]-1-(2-methoxyethyl)piperidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrazol-1-yl]methyl]phenyl]-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
CID 137495174
Tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate
CID 137495245
3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 139398434
1-[4-(3,4-Difluoropyrrol-1-yl)-1-[2-[[3-[5-[[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 146300515
1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 146300572
1-[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-[2-[[3-[5-[[(3R,4R)-4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-5,7-dihydrofuro[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]methoxy]ethyl]pyrrolidin-3-yl]-3-[3-[6-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 146300595
1-[4-(2-Fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 146550159

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 123323613) is 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3ccncc3)nn2-c2cccc(C(COC)N3CC(NC(=O)Nc4c(C)c(-c5ccccn5)nn4-c4cccc(C(COC)N5CC(NC(=O)Nc6c(C)c(-c7cncc(F)c7)nn6-c6ccccc6)C(c6ccc(F)c(F)c6)C5)c4)C(c4ccc(F)c(F)c4)C3)c2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is YPZPPQOZBHWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H85F7N18O6/c1-50-79(53-27-30-95-31-28-53)104-111(83(50)102-85(113)98-74-45-107(32-33-116-4)42-64(74)54-21-24-67(89)70(92)37-54)62-18-12-14-57(35-62)77(48-117-5)108-44-66(56-23-26-69(91)72(94)39-56)76(47-108)100-87(115)103-84-52(3)81(73-20-10-11-29-97-73)106-112(84)63-19-13-15-58(36-63)78(49-118-6)109-43-65(55-22-25-68(90)71(93)38-55)75(46-109)99-86(114)101-82-51(2)80(59-34-60(88)41-96-40-59)105-110(82)61-16-8-7-9-17-61/h7-31,34-41,64-66,74-78H,32-33,42-49H2,1-6H3,(H2,98,102,113)(H2,99,101,114)(H2,100,103,115).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 1611.74 g/mol, XLogP of 14.52, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 123323613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).