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

C30H28ClF2N7O2 — CID 130359413

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3S,4R)-1-[(5-chlorofuran-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(Cc2ccc(Cl)o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C30H28ClF2N7O2/c1-18-28(20-13-34-38(2)14-20)37-40(21-6-4-3-5-7-21)29(18)36-30(41)35-26-17-39(15-22-9-11-27(31)42-22)16-23(26)19-8-10-24(32)25(33)12-19/h3-14,23,26H,15-17H2,1-2H3,(H2,35,36,41)/t23-,26+/m0/s1
InChIKeyQQXKBIWSPZWTHH-JYFHCDHNSA-N
MW592.05 g/mol
LogP5.90
Rot. Bonds7

About 1-[(3S,4R)-1-[(5-chlorofuran-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-[(5-chlorofuran-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 130359413) has the molecular formula C30H28ClF2N7O2 and a molecular weight of 592.05 g/mol. Its IUPAC name is 1-[(3S,4R)-1-[(5-chlorofuran-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-[(5-chlorofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359413
Molecular FormulaC30H28ClF2N7O2
Molecular Weight592.05 g/mol
Exact Mass591.20
IUPAC Name1-[(3S,4R)-1-[(5-chlorofuran-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(Cc2ccc(Cl)o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C30H28ClF2N7O2/c1-18-28(20-13-34-38(2)14-20)37-40(21-6-4-3-5-7-21)29(18)36-30(41)35-26-17-39(15-22-9-11-27(31)42-22)16-23(26)19-8-10-24(32)25(33)12-19/h3-14,23,26H,15-17H2,1-2H3,(H2,35,36,41)/t23-,26+/m0/s1
InChIKeyQQXKBIWSPZWTHH-JYFHCDHNSA-N
XLogP5.90
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-[(5-chlorofuran-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-[(5-chlorofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359413) is 1-[(3S,4R)-1-[(5-chlorofuran-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-[(5-chlorofuran-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-[(5-chlorofuran-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(Cc2ccc(Cl)o2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-1-[(5-chlorofuran-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 QQXKBIWSPZWTHH-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H28ClF2N7O2/c1-18-28(20-13-34-38(2)14-20)37-40(21-6-4-3-5-7-21)29(18)36-30(41)35-26-17-39(15-22-9-11-27(31)42-22)16-23(26)19-8-10-24(32)25(33)12-19/h3-14,23,26H,15-17H2,1-2H3,(H2,35,36,41)/t23-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-[(5-chlorofuran-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-[(5-chlorofuran-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 592.05 g/mol, XLogP of 5.90, 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-[(5-chlorofuran-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 130359413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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