2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide

C32H37F2N7O3 — CID 130355242

IUPAC2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide
SMILESCOCC(C(=O)N(C)C)C1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H37F2N7O3/c1-19-29(22-16-35-40(4)17-22)38-41(23-9-7-6-8-10-23)30(19)37-32(43)36-28-15-21(25(18-44-5)31(42)39(2)3)13-24(28)20-11-12-26(33)27(34)14-20/h6-12,14,16-17,21,24-25,28H,13,15,18H2,1-5H3,(H2,36,37,43)/t21?,24-,25?,28+/m0/s1
InChIKeyWPKOJTGYKUOKMT-QTGWPIELSA-N
MW605.69 g/mol
LogP4.89
Rot. Bonds9

About 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide

2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide (PubChem CID 130355242) has the molecular formula C32H37F2N7O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide
PubChem CID130355242
Molecular FormulaC32H37F2N7O3
Molecular Weight605.69 g/mol
Exact Mass605.29
IUPAC Name2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide
SMILESCOCC(C(=O)N(C)C)C1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H37F2N7O3/c1-19-29(22-16-35-40(4)17-22)38-41(23-9-7-6-8-10-23)30(19)37-32(43)36-28-15-21(25(18-44-5)31(42)39(2)3)13-24(28)20-11-12-26(33)27(34)14-20/h6-12,14,16-17,21,24-25,28H,13,15,18H2,1-5H3,(H2,36,37,43)/t21?,24-,25?,28+/m0/s1
InChIKeyWPKOJTGYKUOKMT-QTGWPIELSA-N
XLogP4.89
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide?
The IUPAC name of 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide (CID 130355242) is 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide is COCC(C(=O)N(C)C)C1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide?
The InChIKey is WPKOJTGYKUOKMT-QTGWPIELSA-N. The full InChI is InChI=1S/C32H37F2N7O3/c1-19-29(22-16-35-40(4)17-22)38-41(23-9-7-6-8-10-23)30(19)37-32(43)36-28-15-21(25(18-44-5)31(42)39(2)3)13-24(28)20-11-12-26(33)27(34)14-20/h6-12,14,16-17,21,24-25,28H,13,15,18H2,1-5H3,(H2,36,37,43)/t21?,24-,25?,28+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide?
2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide has a molecular weight of 605.69 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]-3-methoxy-N,N-dimethylpropanamide is sourced from PubChem (CID 130355242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).