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

C31H31F2N7O2 — CID 130359215

IUPAC1-[(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
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(C(C)c2ccco2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H31F2N7O2/c1-19-29(22-15-34-38(3)16-22)37-40(23-8-5-4-6-9-23)30(19)36-31(41)35-27-18-39(20(2)28-10-7-13-42-28)17-24(27)21-11-12-25(32)26(33)14-21/h4-16,20,24,27H,17-18H2,1-3H3,(H2,35,36,41)/t20?,24-,27+/m0/s1
InChIKeyVFRBRKZNAIEKLV-INADAWJLSA-N
MW571.63 g/mol
LogP5.80
Rot. Bonds7

About 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

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 (PubChem CID 130359215) has the molecular formula C31H31F2N7O2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID130359215
Molecular FormulaC31H31F2N7O2
Molecular Weight571.63 g/mol
Exact Mass571.25
IUPAC Name1-[(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
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(C(C)c2ccco2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H31F2N7O2/c1-19-29(22-15-34-38(3)16-22)37-40(23-8-5-4-6-9-23)30(19)36-31(41)35-27-18-39(20(2)28-10-7-13-42-28)17-24(27)21-11-12-25(32)26(33)14-21/h4-16,20,24,27H,17-18H2,1-3H3,(H2,35,36,41)/t20?,24-,27+/m0/s1
InChIKeyVFRBRKZNAIEKLV-INADAWJLSA-N
XLogP5.80
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-furylmethyl)-5-[(4-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 1037536
5-(2-furyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3240488
3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-phenylpyrazole-4-carboxamide
CID 16291129
N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 76314526
US10323022, Example 446
CID 71015432
US9687479, 74 3-(5-[(4-fluorophenyl)methyl]amino-1-[(furan-2-yl)carbonyl]-1H-pyrazol-3-yl)-1-(pyridin-2-ylmethyl)-1,2-dihydropyridin-2-one
CID 133081161
US10640495, Example I-149
CID 135230663
5-[(4-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 1319133
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CID 1068291
5-(2-furyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2944964
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 16295742
N-[(Furan-2-YL)methyl]-2-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]acetamide
CID 46349659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(C(C)c2ccco2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is VFRBRKZNAIEKLV-INADAWJLSA-N. The full InChI is InChI=1S/C31H31F2N7O2/c1-19-29(22-15-34-38(3)16-22)37-40(23-8-5-4-6-9-23)30(19)36-31(41)35-27-18-39(20(2)28-10-7-13-42-28)17-24(27)21-11-12-25(32)26(33)14-21/h4-16,20,24,27H,17-18H2,1-3H3,(H2,35,36,41)/t20?,24-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.63 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130359215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).