N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide

C23H19F2N7O — CID 137469681

IUPACN-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide
SMILESO=C(N[C@H]1CC(Nc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)[C@H]2C[C@@H]12)c1ccccc1
InChIInChI=1S/C23H19F2N7O/c24-12-6-15-19(31-32-20(15)26-9-12)22-27-10-16(25)21(30-22)28-17-8-18(14-7-13(14)17)29-23(33)11-4-2-1-3-5-11/h1-6,9-10,13-14,17-18H,7-8H2,(H,29,33)(H,26,31,32)(H,27,28,30)/t13-,14+,17?,18-/m0/s1
InChIKeyQPZTZGDVWSZTHW-YWGCOLQPSA-N
MW447.45 g/mol
LogP3.31
Rot. Bonds5

About N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide

N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide (PubChem CID 137469681) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide
PubChem CID137469681
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC NameN-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide
SMILESO=C(N[C@H]1CC(Nc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)[C@H]2C[C@@H]12)c1ccccc1
InChIInChI=1S/C23H19F2N7O/c24-12-6-15-19(31-32-20(15)26-9-12)22-27-10-16(25)21(30-22)28-17-8-18(14-7-13(14)17)29-23(33)11-4-2-1-3-5-11/h1-6,9-10,13-14,17-18H,7-8H2,(H,29,33)(H,26,31,32)(H,27,28,30)/t13-,14+,17?,18-/m0/s1
InChIKeyQPZTZGDVWSZTHW-YWGCOLQPSA-N
XLogP3.31
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
CID 167449433
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
CID 166941133
N-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 67286015
N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 135218094
(1R,5S,6R,7R)-7-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
CID 175855691
2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone
CID 149404423
3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155239602
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide
CID 147875496
(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
CID 175855629
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-phenylfuran-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160583493
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide?
The IUPAC name of N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide (CID 137469681) is N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide.
What is the SMILES notation for N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide?
The canonical SMILES for N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide is O=C(N[C@H]1CC(Nc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)[C@H]2C[C@@H]12)c1ccccc1.
What is the InChIKey of N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide?
The InChIKey is QPZTZGDVWSZTHW-YWGCOLQPSA-N. The full InChI is InChI=1S/C23H19F2N7O/c24-12-6-15-19(31-32-20(15)26-9-12)22-27-10-16(25)21(30-22)28-17-8-18(14-7-13(14)17)29-23(33)11-4-2-1-3-5-11/h1-6,9-10,13-14,17-18H,7-8H2,(H,29,33)(H,26,31,32)(H,27,28,30)/t13-,14+,17?,18-/m0/s1.
What are the key properties of N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide?
N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide has a molecular weight of 447.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide is sourced from PubChem (CID 137469681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).