1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C30H28BrF2N7O2 — CID 130359320

IUPAC1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2cc(Br)co2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C30H28BrF2N7O2/c1-18-28(20-12-34-38(2)13-20)37-40(22-6-4-3-5-7-22)29(18)36-30(41)35-27-16-39(14-23-11-21(31)17-42-23)15-24(27)19-8-9-25(32)26(33)10-19/h3-13,17,24,27H,14-16H2,1-2H3,(H2,35,36,41)/t24-,27+/m0/s1
InChIKeyBEBHJWHMIVNNLH-RPLLCQBOSA-N
MW636.50 g/mol
LogP6.00
Rot. Bonds7

About 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359320) has the molecular formula C30H28BrF2N7O2 and a molecular weight of 636.50 g/mol. Its IUPAC name is 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359320
Molecular FormulaC30H28BrF2N7O2
Molecular Weight636.50 g/mol
Exact Mass635.15
IUPAC Name1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2cc(Br)co2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C30H28BrF2N7O2/c1-18-28(20-12-34-38(2)13-20)37-40(22-6-4-3-5-7-22)29(18)36-30(41)35-27-16-39(14-23-11-21(31)17-42-23)15-24(27)19-8-9-25(32)26(33)10-19/h3-13,17,24,27H,14-16H2,1-2H3,(H2,35,36,41)/t24-,27+/m0/s1
InChIKeyBEBHJWHMIVNNLH-RPLLCQBOSA-N
XLogP6.00
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10640495, Example I-149
CID 135230663
(E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide
CID 1056796
2-[4-(4-fluorophenyl)-1H-pyrazol-1-yl]-N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}acetamide
CID 46997841
1-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-(furan-2-ylmethyl)urea
CID 68791961
1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359173
methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate
CID 130359178
5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 130359186
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359212
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(furan-2-yl)ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359215
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359232
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359321
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359322

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359320) is 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)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)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)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)N[C@@H]1CN(Cc2cc(Br)co2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is BEBHJWHMIVNNLH-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H28BrF2N7O2/c1-18-28(20-12-34-38(2)13-20)37-40(22-6-4-3-5-7-22)29(18)36-30(41)35-27-16-39(14-23-11-21(31)17-42-23)15-24(27)19-8-9-25(32)26(33)10-19/h3-13,17,24,27H,14-16H2,1-2H3,(H2,35,36,41)/t24-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 636.50 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).