(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C17H15F4N5O — CID 137409504

IUPAC(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NC[C@@H]2CC21
InChIInChI=1S/C17H15F4N5O/c18-12-7-22-13(10-5-25-16(26-6-10)17(19,20)21)2-9(12)4-24-15(27)14-11-1-8(11)3-23-14/h2,5-8,11,14,23H,1,3-4H2,(H,24,27)/t8-,11?,14-/m0/s1
InChIKeyWVXDNWACORUXJH-FOJQBMCESA-N
MW381.33 g/mol
LogP1.92
Rot. Bonds4

About (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 137409504) has the molecular formula C17H15F4N5O and a molecular weight of 381.33 g/mol. Its IUPAC name is (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID137409504
Molecular FormulaC17H15F4N5O
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NC[C@@H]2CC21
InChIInChI=1S/C17H15F4N5O/c18-12-7-22-13(10-5-25-16(26-6-10)17(19,20)21)2-9(12)4-24-15(27)14-11-1-8(11)3-23-14/h2,5-8,11,14,23H,1,3-4H2,(H,24,27)/t8-,11?,14-/m0/s1
InChIKeyWVXDNWACORUXJH-FOJQBMCESA-N
XLogP1.92
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
CID 154502435
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122514862
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
(5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide
CID 147200144
N-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826437
(1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122532933
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 122489027
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010
2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136742
1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123808179
(5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
CID 161343272
N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 118008455

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 137409504) is (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NC[C@@H]2CC21.
What is the InChIKey of (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WVXDNWACORUXJH-FOJQBMCESA-N. The full InChI is InChI=1S/C17H15F4N5O/c18-12-7-22-13(10-5-25-16(26-6-10)17(19,20)21)2-9(12)4-24-15(27)14-11-1-8(11)3-23-14/h2,5-8,11,14,23H,1,3-4H2,(H,24,27)/t8-,11?,14-/m0/s1.
What are the key properties of (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 381.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 137409504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).