(3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide

C23H31F4N5O — CID 162723935

About (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide

(3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide (PubChem CID 162723935) has the molecular formula C23H31F4N5O and a molecular weight of 469.53 g/mol. Its IUPAC name is (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide
• PubChem CID: 162723935
• Molecular Formula: C23H31F4N5O
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.25
• IUPAC Name: (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide
• SMILES: Cc1cc([C@@H]2CN(C(=O)N(C)C)CC[C@@H]2C)n2nc(C3CCC(C(F)(F)F)CC3)c(F)c2n1
• InChI: InChI=1S/C23H31F4N5O/c1-13-9-10-31(22(33)30(3)4)12-17(13)18-11-14(2)28-21-19(24)20(29-32(18)21)15-5-7-16(8-6-15)23(25,26)27/h11,13,15-17H,5-10,12H2,1-4H3/t13-,15?,16?,17+/m0/s1
• InChIKey: PGTUUJZXJJFORZ-YJNKEBTESA-N
• XLogP: 5.12
• TPSA: 53.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide?

The IUPAC name of (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide (CID 162723935) is (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide.

What is the SMILES notation for (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide?

The canonical SMILES for (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide is Cc1cc([C@@H]2CN(C(=O)N(C)C)CC[C@@H]2C)n2nc(C3CCC(C(F)(F)F)CC3)c(F)c2n1.

What is the InChIKey of (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide?

The InChIKey is PGTUUJZXJJFORZ-YJNKEBTESA-N. The full InChI is InChI=1S/C23H31F4N5O/c1-13-9-10-31(22(33)30(3)4)12-17(13)18-11-14(2)28-21-19(24)20(29-32(18)21)15-5-7-16(8-6-15)23(25,26)27/h11,13,15-17H,5-10,12H2,1-4H3/t13-,15?,16?,17+/m0/s1.

What are the key properties of (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide?

(3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,N,4-trimethylpiperidine-1-carboxamide is sourced from PubChem (CID 162723935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).