4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide

C25H27F3N4O2 — CID 169126797

IUPAC4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@H]2CNC[C@@H]12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O2/c1-13(15-3-2-4-16(5-15)25(26,27)28)30-23(34)19-12-32(24-7-14(8-24)9-24)21(33)6-20(19)31-22-17-10-29-11-18(17)22/h2-6,12-14,17-18,22,29,31H,7-11H2,1H3,(H,30,34)/t13-,14?,17-,18+,22?,24?/m1/s1
InChIKeyGTZXMZSWWRBNBF-KMKMRCDSSA-N
MW472.51 g/mol
LogP3.50
Rot. Bonds6

About 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide

4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 169126797) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID169126797
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@H]2CNC[C@@H]12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O2/c1-13(15-3-2-4-16(5-15)25(26,27)28)30-23(34)19-12-32(24-7-14(8-24)9-24)21(33)6-20(19)31-22-17-10-29-11-18(17)22/h2-6,12-14,17-18,22,29,31H,7-11H2,1H3,(H,30,34)/t13-,14?,17-,18+,22?,24?/m1/s1
InChIKeyGTZXMZSWWRBNBF-KMKMRCDSSA-N
XLogP3.50
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide (CID 169126797) is 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C23CC(C2)C3)c(=O)cc1NC1[C@H]2CNC[C@@H]12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is GTZXMZSWWRBNBF-KMKMRCDSSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-13(15-3-2-4-16(5-15)25(26,27)28)30-23(34)19-12-32(24-7-14(8-24)9-24)21(33)6-20(19)31-22-17-10-29-11-18(17)22/h2-6,12-14,17-18,22,29,31H,7-11H2,1H3,(H,30,34)/t13-,14?,17-,18+,22?,24?/m1/s1.
What are the key properties of 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide?
4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 169126797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).