2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide

C33H44FN7O2 — CID 175433081

About 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide

2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide (PubChem CID 175433081) has the molecular formula C33H44FN7O2 and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide
• PubChem CID: 175433081
• Molecular Formula: C33H44FN7O2
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.35
• IUPAC Name: 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC2CC2)C(C2CCCCC2)C2CCCCC2)nc1F
• InChI: InChI=1S/C33H44FN7O2/c1-20-28(21(2)40-39-20)25-15-16-27(36-31(25)34)37-33(43)30(38-32(42)26-17-18-35-41(26)19-22-13-14-22)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h15-18,22-24,29-30H,3-14,19H2,1-2H3,(H,38,42)(H,39,40)(H,36,37,43)/t30-/m0/s1
• InChIKey: KTYGONCYPWSEEM-PMERELPUSA-N
• XLogP: 6.35
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide (CID 175433081) is 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC2CC2)C(C2CCCCC2)C2CCCCC2)nc1F.

What is the InChIKey of 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide?

The InChIKey is KTYGONCYPWSEEM-PMERELPUSA-N. The full InChI is InChI=1S/C33H44FN7O2/c1-20-28(21(2)40-39-20)25-15-16-27(36-31(25)34)37-33(43)30(38-32(42)26-17-18-35-41(26)19-22-13-14-22)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h15-18,22-24,29-30H,3-14,19H2,1-2H3,(H,38,42)(H,39,40)(H,36,37,43)/t30-/m0/s1.

What are the key properties of 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide?

2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide has a molecular weight of 589.76 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 175433081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).