N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide

C24H21F4N7O — CID 162606106

IUPACN-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C24H21F4N7O/c25-15-9-20-19(29-11-15)13-31-35(20)23-30-12-18(24(26,27)28)21(34-23)32-16-7-4-8-17(10-16)33-22(36)14-5-2-1-3-6-14/h1-3,5-6,9,11-13,16-17H,4,7-8,10H2,(H,33,36)(H,30,32,34)/t16-,17+/m0/s1
InChIKeyPHTYRUOGWCOSCB-DLBZAZTESA-N
MW499.47 g/mol
LogP4.52
Rot. Bonds5

About N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide

N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 162606106) has the molecular formula C24H21F4N7O and a molecular weight of 499.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
PubChem CID162606106
Molecular FormulaC24H21F4N7O
Molecular Weight499.47 g/mol
Exact Mass499.17
IUPAC NameN-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C24H21F4N7O/c25-15-9-20-19(29-11-15)13-31-35(20)23-30-12-18(24(26,27)28)21(34-23)32-16-7-4-8-17(10-16)33-22(36)14-5-2-1-3-6-14/h1-3,5-6,9,11-13,16-17H,4,7-8,10H2,(H,33,36)(H,30,32,34)/t16-,17+/m0/s1
InChIKeyPHTYRUOGWCOSCB-DLBZAZTESA-N
XLogP4.52
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide
CID 130344233
N-[3-[[5-fluoro-2-(6-methylpyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 130344272
cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 130343803
(3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 130343804
N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride
CID 167626053
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
N-[(1R,3S)-3-fluorocyclohexyl]benzamide
CID 162413699
N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-imidazol-1-ylbenzamide
CID 163229697
N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 163229204
1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 163229845
4-fluoro-N-[4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexyl]benzamide
CID 163267198
N-[(1S,3R)-3-aminocyclohexyl]benzamide
CID 70821895

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide (CID 162606106) is N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2C(F)(F)F)C1)c1ccccc1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is PHTYRUOGWCOSCB-DLBZAZTESA-N. The full InChI is InChI=1S/C24H21F4N7O/c25-15-9-20-19(29-11-15)13-31-35(20)23-30-12-18(24(26,27)28)21(34-23)32-16-7-4-8-17(10-16)33-22(36)14-5-2-1-3-6-14/h1-3,5-6,9,11-13,16-17H,4,7-8,10H2,(H,33,36)(H,30,32,34)/t16-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 499.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 162606106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).