1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide

C32H31F3N6O3 — CID 71186786

IUPAC1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NC2CC2)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1
InChIInChI=1S/C32H31F3N6O3/c1-17(2)26-15-28(32(44)38-22-6-7-22)41(40-26)16-29(42)39-27(12-18-10-20(33)14-21(34)11-18)30-23(4-3-9-37-30)19-5-8-25(35)24(13-19)31(36)43/h3-5,8-11,13-15,17,22,27H,6-7,12,16H2,1-2H3,(H2,36,43)(H,38,44)(H,39,42)/t27-/m0/s1
InChIKeyLPFUMVOKDFDYOC-MHZLTWQESA-N
MW604.63 g/mol
LogP4.58
Rot. Bonds11

About 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide

1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 71186786) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID71186786
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NC2CC2)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1
InChIInChI=1S/C32H31F3N6O3/c1-17(2)26-15-28(32(44)38-22-6-7-22)41(40-26)16-29(42)39-27(12-18-10-20(33)14-21(34)11-18)30-23(4-3-9-37-30)19-5-8-25(35)24(13-19)31(36)43/h3-5,8-11,13-15,17,22,27H,6-7,12,16H2,1-2H3,(H2,36,43)(H,38,44)(H,39,42)/t27-/m0/s1
InChIKeyLPFUMVOKDFDYOC-MHZLTWQESA-N
XLogP4.58
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide (CID 71186786) is 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1cc(C(=O)NC2CC2)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1.
What is the InChIKey of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is LPFUMVOKDFDYOC-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-17(2)26-15-28(32(44)38-22-6-7-22)41(40-26)16-29(42)39-27(12-18-10-20(33)14-21(34)11-18)30-23(4-3-9-37-30)19-5-8-25(35)24(13-19)31(36)43/h3-5,8-11,13-15,17,22,27H,6-7,12,16H2,1-2H3,(H2,36,43)(H,38,44)(H,39,42)/t27-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide?
1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 71186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).