6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C57H57ClF6N10O2 — CID 163202068

About 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 163202068) has the molecular formula C57H57ClF6N10O2 and a molecular weight of 1063.59 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 163202068
• Molecular Formula: C57H57ClF6N10O2
• Molecular Weight: 1063.59 g/mol
• Exact Mass: 1062.43
• IUPAC Name: 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.FC(F)(F)c1ccc(N2CCC3(CCN(c4ccc(Nc5ncnc6cc[nH]c56)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C29H28ClF3N4O2.C28H29F3N6/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;29-28(30,31)20-1-5-22(6-2-20)36-15-10-27(11-16-36)12-17-37(18-13-27)23-7-3-21(4-8-23)35-26-25-24(9-14-32-25)33-19-34-26/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);1-9,14,19,32H,10-13,15-18H2,(H,33,34,35)
• InChIKey: XFXHDNZZXFMOCA-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.59
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 163202068) is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.FC(F)(F)c1ccc(N2CCC3(CCN(c4ccc(Nc5ncnc6cc[nH]c56)cc4)CC3)CC2)cc1.

What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is XFXHDNZZXFMOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2.C28H29F3N6/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;29-28(30,31)20-1-5-22(6-2-20)36-15-10-27(11-16-36)12-17-37(18-13-27)23-7-3-21(4-8-23)35-26-25-24(9-14-32-25)33-19-34-26/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);1-9,14,19,32H,10-13,15-18H2,(H,33,34,35).

What are the key properties of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 1063.59 g/mol, XLogP of 13.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[4-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 163202068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).