6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C29H27ClF5N5O2 — CID 163202133

About 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 163202133) has the molecular formula C29H27ClF5N5O2 and a molecular weight of 608.01 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 163202133
• Molecular Formula: C29H27ClF5N5O2
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.18
• IUPAC Name: 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3F)[C@@H](C)C2)c(F)c1
• InChI: InChI=1S/C29H27ClF5N5O2/c1-3-23-27(40-16-19(30)5-9-26(40)37-23)28(41)36-14-18-4-7-24(21(31)12-18)38-10-11-39(17(2)15-38)25-8-6-20(13-22(25)32)42-29(33,34)35/h4-9,12-13,16-17H,3,10-11,14-15H2,1-2H3,(H,36,41)/t17-/m0/s1
• InChIKey: VACGFPVTVKCEON-KRWDZBQOSA-N
• XLogP: 6.37
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	6.37
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 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 163202133) is 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3F)[C@@H](C)C2)c(F)c1.

What is the InChIKey of 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is VACGFPVTVKCEON-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27ClF5N5O2/c1-3-23-27(40-16-19(30)5-9-26(40)37-23)28(41)36-14-18-4-7-24(21(31)12-18)38-10-11-39(17(2)15-38)25-8-6-20(13-22(25)32)42-29(33,34)35/h4-9,12-13,16-17H,3,10-11,14-15H2,1-2H3,(H,36,41)/t17-/m0/s1.

What are the key properties of 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 608.01 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 163202133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).