1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C58H59F5N14O4 — CID 145013466

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)C(=O)[C@H]1c1cccc(C2CCCC(CN3C[C@@H](NC(=O)Nc4c(C)c(-c5cnn(C)c5)nn4-c4ccccc4)[C@H](c4ccc(F)c(F)c4)C3)O2)c1
InChIInChI=1S/C58H59F5N14O4/c1-34-51(39-25-64-72(3)27-39)70-76(41-15-7-5-8-16-41)53(34)68-56(79)66-47-31-74(30-44(47)36-21-22-45(59)46(60)24-36)29-43-19-12-20-49(81-43)37-13-11-14-38(23-37)50-48(32-75(55(50)78)33-58(61,62)63)67-57(80)69-54-35(2)52(40-26-65-73(4)28-40)71-77(54)42-17-9-6-10-18-42/h5-11,13-18,21-28,43-44,47-50H,12,19-20,29-33H2,1-4H3,(H2,66,68,79)(H2,67,69,80)/t43?,44-,47+,48?,49?,50-/m0/s1
InChIKeyMJQWZPUQLZIQQX-KDKVCIDFSA-N
MW1111.19 g/mol
LogP9.33
Rot. Bonds14

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 145013466) has the molecular formula C58H59F5N14O4 and a molecular weight of 1111.19 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID145013466
Molecular FormulaC58H59F5N14O4
Molecular Weight1111.19 g/mol
Exact Mass1110.48
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)C(=O)[C@H]1c1cccc(C2CCCC(CN3C[C@@H](NC(=O)Nc4c(C)c(-c5cnn(C)c5)nn4-c4ccccc4)[C@H](c4ccc(F)c(F)c4)C3)O2)c1
InChIInChI=1S/C58H59F5N14O4/c1-34-51(39-25-64-72(3)27-39)70-76(41-15-7-5-8-16-41)53(34)68-56(79)66-47-31-74(30-44(47)36-21-22-45(59)46(60)24-36)29-43-19-12-20-49(81-43)37-13-11-14-38(23-37)50-48(32-75(55(50)78)33-58(61,62)63)67-57(80)69-54-35(2)52(40-26-65-73(4)28-40)71-77(54)42-17-9-6-10-18-42/h5-11,13-18,21-28,43-44,47-50H,12,19-20,29-33H2,1-4H3,(H2,66,68,79)(H2,67,69,80)/t43?,44-,47+,48?,49?,50-/m0/s1
InChIKeyMJQWZPUQLZIQQX-KDKVCIDFSA-N
XLogP9.33
TPSA186.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.19
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

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
1-[Cyclopropyl-[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea;1-[cyclopropyl-[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea;1-[cyclopropyl-[3-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 157199748
1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 157363251
(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-methylidenepyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-methylidenepyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-methylidenepyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-methylidenepyrrolidine-3-carboxamide
CID 157832475
(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 158781354
1-[[2-(Aminomethyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[[2-cyclobutyl-4-fluoro-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-phenylphenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 160905909
methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate
CID 130359053
methyl 4-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate
CID 130359289
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea;1-[3-(1,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 157772681
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea;1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
CID 158297432
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 158629601
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
CID 158683074

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 145013466) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)C(=O)[C@H]1c1cccc(C2CCCC(CN3C[C@@H](NC(=O)Nc4c(C)c(-c5cnn(C)c5)nn4-c4ccccc4)[C@H](c4ccc(F)c(F)c4)C3)O2)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is MJQWZPUQLZIQQX-KDKVCIDFSA-N. The full InChI is InChI=1S/C58H59F5N14O4/c1-34-51(39-25-64-72(3)27-39)70-76(41-15-7-5-8-16-41)53(34)68-56(79)66-47-31-74(30-44(47)36-21-22-45(59)46(60)24-36)29-43-19-12-20-49(81-43)37-13-11-14-38(23-37)50-48(32-75(55(50)78)33-58(61,62)63)67-57(80)69-54-35(2)52(40-26-65-73(4)28-40)71-77(54)42-17-9-6-10-18-42/h5-11,13-18,21-28,43-44,47-50H,12,19-20,29-33H2,1-4H3,(H2,66,68,79)(H2,67,69,80)/t43?,44-,47+,48?,49?,50-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 1111.19 g/mol, XLogP of 9.33, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 145013466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).