5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide

C27H36FN6O2PS — CID 160830290

About 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide

5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 160830290) has the molecular formula C27H36FN6O2PS and a molecular weight of 558.66 g/mol. Its IUPAC name is 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 160830290
• Molecular Formula: C27H36FN6O2PS
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.23
• IUPAC Name: 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: Cc1c(-c2sc(C(=O)NCC(C)(C)P)nc2C(=O)N2CCC(F)CC2)cnc(NC2CCCCC2)c1C#N
• InChI: InChI=1S/C27H36FN6O2PS/c1-16-19(13-29)23(32-18-7-5-4-6-8-18)30-14-20(16)22-21(26(36)34-11-9-17(28)10-12-34)33-25(38-22)24(35)31-15-27(2,3)37/h14,17-18H,4-12,15,37H2,1-3H3,(H,30,32)(H,31,35)
• InChIKey: RKRFFWVLTTZCQM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide (CID 160830290) is 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide is Cc1c(-c2sc(C(=O)NCC(C)(C)P)nc2C(=O)N2CCC(F)CC2)cnc(NC2CCCCC2)c1C#N.

What is the InChIKey of 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is RKRFFWVLTTZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN6O2PS/c1-16-19(13-29)23(32-18-7-5-4-6-8-18)30-14-20(16)22-21(26(36)34-11-9-17(28)10-12-34)33-25(38-22)24(35)31-15-27(2,3)37/h14,17-18H,4-12,15,37H2,1-3H3,(H,30,32)(H,31,35).

What are the key properties of 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide?

5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-cyano-6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-methyl-2-phosphanylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 160830290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).