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

C31H31F2N7O3 — CID 130359321

IUPAC1-[(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
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccc(CO)o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H31F2N7O3/c1-19-29(21-13-34-38(2)14-21)37-40(22-6-4-3-5-7-22)30(19)36-31(42)35-28-17-39(15-23-9-10-24(18-41)43-23)16-25(28)20-8-11-26(32)27(33)12-20/h3-14,25,28,41H,15-18H2,1-2H3,(H2,35,36,42)/t25-,28+/m0/s1
InChIKeyFUMWJJTZXKFLFU-LBNVMWSVSA-N
MW587.63 g/mol
LogP4.73
Rot. Bonds8

About 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

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 (PubChem CID 130359321) has the molecular formula C31H31F2N7O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID130359321
Molecular FormulaC31H31F2N7O3
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Name1-[(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
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccc(CO)o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H31F2N7O3/c1-19-29(21-13-34-38(2)14-21)37-40(22-6-4-3-5-7-22)30(19)36-31(42)35-28-17-39(15-23-9-10-24(18-41)43-23)16-25(28)20-8-11-26(32)27(33)12-20/h3-14,25,28,41H,15-18H2,1-2H3,(H2,35,36,42)/t25-,28+/m0/s1
InChIKeyFUMWJJTZXKFLFU-LBNVMWSVSA-N
XLogP4.73
TPSA113.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccc(CO)o2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is FUMWJJTZXKFLFU-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H31F2N7O3/c1-19-29(21-13-34-38(2)14-21)37-40(22-6-4-3-5-7-22)30(19)36-31(42)35-28-17-39(15-23-9-10-24(18-41)43-23)16-25(28)20-8-11-26(32)27(33)12-20/h3-14,25,28,41H,15-18H2,1-2H3,(H2,35,36,42)/t25-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130359321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).