6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H19F3N6O2 — CID 134288252

IUPAC6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESN[C@@H]1C2C[C@H]1CN2c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)33-16-3-1-15(2-4-16)30-21(32)12-5-17(14-7-27-11-28-8-14)20(29-9-12)31-10-13-6-18(31)19(13)26/h1-5,7-9,11,13,18-19H,6,10,26H2,(H,30,32)/t13-,18?,19-/m0/s1
InChIKeyVDTOQFVCLSCZSG-IMWIMMFESA-N
MW456.43 g/mol
LogP3.23
Rot. Bonds5

About 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 134288252) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID134288252
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESN[C@@H]1C2C[C@H]1CN2c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)33-16-3-1-15(2-4-16)30-21(32)12-5-17(14-7-27-11-28-8-14)20(29-9-12)31-10-13-6-18(31)19(13)26/h1-5,7-9,11,13,18-19H,6,10,26H2,(H,30,32)/t13-,18?,19-/m0/s1
InChIKeyVDTOQFVCLSCZSG-IMWIMMFESA-N
XLogP3.23
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 154012609
6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919180
6-[(3S)-3-cyanopiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198919
6-(3-ethylpyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919209
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 177135457
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232
5-(5-fluoro-3-pyridinyl)-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919223
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195308
5-(2,6-difluoro-4-pyridinyl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123948489
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195179
3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine
CID 134288407

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 134288252) is 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is N[C@@H]1C2C[C@H]1CN2c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1.
What is the InChIKey of 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is VDTOQFVCLSCZSG-IMWIMMFESA-N. The full InChI is InChI=1S/C22H19F3N6O2/c23-22(24,25)33-16-3-1-15(2-4-16)30-21(32)12-5-17(14-7-27-11-28-8-14)20(29-9-12)31-10-13-6-18(31)19(13)26/h1-5,7-9,11,13,18-19H,6,10,26H2,(H,30,32)/t13-,18?,19-/m0/s1.
What are the key properties of 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 134288252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).