2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide

C31H38N6O3 — CID 162362431

IUPAC2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(-c3ccncc3CC(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C31H38N6O3/c1-21-5-7-23(8-6-21)29(35-30(39)27-14-16-33-36(27)2)31(40)34-25-11-9-22(10-12-25)26-13-15-32-20-24(26)19-28(38)37-17-3-4-18-37/h9-16,20-21,23,29H,3-8,17-19H2,1-2H3,(H,34,40)(H,35,39)/t21?,23?,29-/m0/s1
InChIKeyUUUVXGGPXGHWPD-BJFQTCHOSA-N
MW542.68 g/mol
LogP4.21
Rot. Bonds8

About 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide

2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide (PubChem CID 162362431) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide
PubChem CID162362431
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(-c3ccncc3CC(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C31H38N6O3/c1-21-5-7-23(8-6-21)29(35-30(39)27-14-16-33-36(27)2)31(40)34-25-11-9-22(10-12-25)26-13-15-32-20-24(26)19-28(38)37-17-3-4-18-37/h9-16,20-21,23,29H,3-8,17-19H2,1-2H3,(H,34,40)(H,35,39)/t21?,23?,29-/m0/s1
InChIKeyUUUVXGGPXGHWPD-BJFQTCHOSA-N
XLogP4.21
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide (CID 162362431) is 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(-c3ccncc3CC(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
The InChIKey is UUUVXGGPXGHWPD-BJFQTCHOSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-21-5-7-23(8-6-21)29(35-30(39)27-14-16-33-36(27)2)31(40)34-25-11-9-22(10-12-25)26-13-15-32-20-24(26)19-28(38)37-17-3-4-18-37/h9-16,20-21,23,29H,3-8,17-19H2,1-2H3,(H,34,40)(H,35,39)/t21?,23?,29-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 162362431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).