N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide

C29H33F3N6O3S — CID 174488834

About N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide

N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide (PubChem CID 174488834) has the molecular formula C29H33F3N6O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide
• PubChem CID: 174488834
• Molecular Formula: C29H33F3N6O3S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.23
• IUPAC Name: N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide
• SMILES: C=CC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ncccc1C(=O)NC1CCC(Nc2ncc(C)c(N(C)C)n2)CC1
• InChI: InChI=1S/C29H33F3N6O3S/c1-5-24(19-8-10-20(11-9-19)29(30,31)32)42(40,41)27-23(7-6-16-33-27)26(39)35-21-12-14-22(15-13-21)36-28-34-17-18(2)25(37-28)38(3)4/h5-11,16-17,21-22,24H,1,12-15H2,2-4H3,(H,35,39)(H,34,36,37)
• InChIKey: NDKAUDIFDLKFQD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide (CID 174488834) is N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide is C=CC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ncccc1C(=O)NC1CCC(Nc2ncc(C)c(N(C)C)n2)CC1.

What is the InChIKey of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide?

The InChIKey is NDKAUDIFDLKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-5-24(19-8-10-20(11-9-19)29(30,31)32)42(40,41)27-23(7-6-16-33-27)26(39)35-21-12-14-22(15-13-21)36-28-34-17-18(2)25(37-28)38(3)4/h5-11,16-17,21-22,24H,1,12-15H2,2-4H3,(H,35,39)(H,34,36,37).

What are the key properties of N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide?

N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 174488834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).