(3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide

C27H34ClF3N4O4 — CID 51348305

IUPAC(3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CCC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H34ClF3N4O4/c1-16-24(38)35-18(6-8-23(37)33-12-11-26(9-10-26)22(36)15-33)3-2-4-19(35)14-34(16)25(39)32-17-5-7-20(21(28)13-17)27(29,30)31/h5,7,13,16,18-19,22,36H,2-4,6,8-12,14-15H2,1H3,(H,32,39)/t16-,18+,19-,22+/m0/s1
InChIKeyNSRPAFABUMMXJN-YNFBMLRVSA-N
MW571.04 g/mol
LogP4.50
Rot. Bonds4

About (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide

(3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide (PubChem CID 51348305) has the molecular formula C27H34ClF3N4O4 and a molecular weight of 571.04 g/mol. Its IUPAC name is (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide
PubChem CID51348305
Molecular FormulaC27H34ClF3N4O4
Molecular Weight571.04 g/mol
Exact Mass570.22
IUPAC Name(3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CCC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C27H34ClF3N4O4/c1-16-24(38)35-18(6-8-23(37)33-12-11-26(9-10-26)22(36)15-33)3-2-4-19(35)14-34(16)25(39)32-17-5-7-20(21(28)13-17)27(29,30)31/h5,7,13,16,18-19,22,36H,2-4,6,8-12,14-15H2,1H3,(H,32,39)/t16-,18+,19-,22+/m0/s1
InChIKeyNSRPAFABUMMXJN-YNFBMLRVSA-N
XLogP4.50
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.04
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide (CID 51348305) is (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide is C[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CCC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide?
The InChIKey is NSRPAFABUMMXJN-YNFBMLRVSA-N. The full InChI is InChI=1S/C27H34ClF3N4O4/c1-16-24(38)35-18(6-8-23(37)33-12-11-26(9-10-26)22(36)15-33)3-2-4-19(35)14-34(16)25(39)32-17-5-7-20(21(28)13-17)27(29,30)31/h5,7,13,16,18-19,22,36H,2-4,6,8-12,14-15H2,1H3,(H,32,39)/t16-,18+,19-,22+/m0/s1.
What are the key properties of (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide?
(3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide has a molecular weight of 571.04 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 51348305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).