N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

C30H35BrF4N4O2 — CID 68779887

IUPACN-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCN3C(=O)CCC[C@H]3C2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35BrF4N4O2/c1-36(29(41)22-13-23(30(33,34)35)15-24(31)14-22)16-21(20-5-7-25(32)8-6-20)9-10-37-17-27(18-37)38-11-12-39-26(19-38)3-2-4-28(39)40/h5-8,13-15,21,26-27H,2-4,9-12,16-19H2,1H3/t21-,26+/m1/s1
InChIKeyCLCLHAIAFXLERU-RLWLMLJZSA-N
MW639.53 g/mol
LogP5.23
Rot. Bonds8

About N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 68779887) has the molecular formula C30H35BrF4N4O2 and a molecular weight of 639.53 g/mol. Its IUPAC name is N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID68779887
Molecular FormulaC30H35BrF4N4O2
Molecular Weight639.53 g/mol
Exact Mass638.19
IUPAC NameN-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCN3C(=O)CCC[C@H]3C2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35BrF4N4O2/c1-36(29(41)22-13-23(30(33,34)35)15-24(31)14-22)16-21(20-5-7-25(32)8-6-20)9-10-37-17-27(18-37)38-11-12-39-26(19-38)3-2-4-28(39)40/h5-8,13-15,21,26-27H,2-4,9-12,16-19H2,1H3/t21-,26+/m1/s1
InChIKeyCLCLHAIAFXLERU-RLWLMLJZSA-N
XLogP5.23
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (CID 68779887) is N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is CN(C[C@@H](CCN1CC(N2CCN3C(=O)CCC[C@H]3C2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is CLCLHAIAFXLERU-RLWLMLJZSA-N. The full InChI is InChI=1S/C30H35BrF4N4O2/c1-36(29(41)22-13-23(30(33,34)35)15-24(31)14-22)16-21(20-5-7-25(32)8-6-20)9-10-37-17-27(18-37)38-11-12-39-26(19-38)3-2-4-28(39)40/h5-8,13-15,21,26-27H,2-4,9-12,16-19H2,1H3/t21-,26+/m1/s1.
What are the key properties of N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 639.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68779887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).