N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide

C28H27F4N5O2 — CID 163202036

About N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide

N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 163202036) has the molecular formula C28H27F4N5O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 163202036
• Molecular Formula: C28H27F4N5O2
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: Cc1nn2ccccc2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)c(F)c1
• InChI: InChI=1S/C28H27F4N5O2/c1-18-17-35(13-14-36(18)21-7-9-22(10-8-21)39-28(30,31)32)24-11-6-20(15-23(24)29)16-33-27(38)26-19(2)34-37-12-4-3-5-25(26)37/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,33,38)/t18-/m0/s1
• InChIKey: CRFIZCKERBVMJM-SFHVURJKSA-N
• XLogP: 5.33
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?

The IUPAC name of N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide (CID 163202036) is N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide is Cc1nn2ccccc2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?

The InChIKey is CRFIZCKERBVMJM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27F4N5O2/c1-18-17-35(13-14-36(18)21-7-9-22(10-8-21)39-28(30,31)32)24-11-6-20(15-23(24)29)16-33-27(38)26-19(2)34-37-12-4-3-5-25(26)37/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,33,38)/t18-/m0/s1.

What are the key properties of N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?

N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 163202036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).