(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide

C25H26FN5O2 — CID 157237117

IUPAC(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)c(C#N)c(C3C[C@@H]3C(=O)NCC3CCCCC3)c12
InChIInChI=1S/C25H26FN5O2/c1-13-21-22(17-10-18(17)25(33)28-12-14-5-3-2-4-6-14)19(11-27)23(29-24(21)31-30-13)16-8-7-15(32)9-20(16)26/h7-9,14,17-18,32H,2-6,10,12H2,1H3,(H,28,33)(H,29,30,31)/t17?,18-/m0/s1
InChIKeyAUTNLKAIKDJSQY-ZVAWYAOSSA-N
MW447.51 g/mol
LogP4.45
Rot. Bonds5

About (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide

(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide (PubChem CID 157237117) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide
PubChem CID157237117
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)c(C#N)c(C3C[C@@H]3C(=O)NCC3CCCCC3)c12
InChIInChI=1S/C25H26FN5O2/c1-13-21-22(17-10-18(17)25(33)28-12-14-5-3-2-4-6-14)19(11-27)23(29-24(21)31-30-13)16-8-7-15(32)9-20(16)26/h7-9,14,17-18,32H,2-6,10,12H2,1H3,(H,28,33)(H,29,30,31)/t17?,18-/m0/s1
InChIKeyAUTNLKAIKDJSQY-ZVAWYAOSSA-N
XLogP4.45
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide (CID 157237117) is (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide is Cc1[nH]nc2nc(-c3ccc(O)cc3F)c(C#N)c(C3C[C@@H]3C(=O)NCC3CCCCC3)c12.
What is the InChIKey of (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide?
The InChIKey is AUTNLKAIKDJSQY-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-13-21-22(17-10-18(17)25(33)28-12-14-5-3-2-4-6-14)19(11-27)23(29-24(21)31-30-13)16-8-7-15(32)9-20(16)26/h7-9,14,17-18,32H,2-6,10,12H2,1H3,(H,28,33)(H,29,30,31)/t17?,18-/m0/s1.
What are the key properties of (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide?
(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157237117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).