N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide

C29H37N7O2 — CID 176668396

About N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide

N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 176668396) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 176668396
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: CC1=CC(Cn2nccc2C(=O)N[C@H](C(=O)Nc2ccc(-c3c(C)n[nH]c3C)nc2)C2CCC(C)CC2)C1
• InChI: InChI=1S/C29H37N7O2/c1-17-5-7-22(8-6-17)27(33-28(37)25-11-12-31-36(25)16-21-13-18(2)14-21)29(38)32-23-9-10-24(30-15-23)26-19(3)34-35-20(26)4/h9-13,15,17,21-22,27H,5-8,14,16H2,1-4H3,(H,32,38)(H,33,37)(H,34,35)/t17?,21?,22?,27-/m0/s1
• InChIKey: PYNUPLINHOMWDU-LBOXIRHBSA-N
• XLogP: 4.81
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide (CID 176668396) is N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide is CC1=CC(Cn2nccc2C(=O)N[C@H](C(=O)Nc2ccc(-c3c(C)n[nH]c3C)nc2)C2CCC(C)CC2)C1.

What is the InChIKey of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is PYNUPLINHOMWDU-LBOXIRHBSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-17-5-7-22(8-6-17)27(33-28(37)25-11-12-31-36(25)16-21-13-18(2)14-21)29(38)32-23-9-10-24(30-15-23)26-19(3)34-35-20(26)4/h9-13,15,17,21-22,27H,5-8,14,16H2,1-4H3,(H,32,38)(H,33,37)(H,34,35)/t17?,21?,22?,27-/m0/s1.

What are the key properties of N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide?

N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-[(3-methylcyclobut-2-en-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 176668396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).