2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide

C29H24N6O — CID 168930532

IUPAC2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cccc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C29H24N6O/c1-18-7-8-22(34-28(36)21-9-11-31-26(14-21)29(2,3)17-30)15-24(18)20-6-4-5-19(13-20)23-10-12-32-27-25(23)16-33-35-27/h4-16H,1-3H3,(H,34,36)(H,32,33,35)
InChIKeyWROBOOMKDPXNRK-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.05
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide (PubChem CID 168930532) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide
PubChem CID168930532
Molecular FormulaC29H24N6O
Molecular Weight472.55 g/mol
Exact Mass472.20
IUPAC Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cccc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C29H24N6O/c1-18-7-8-22(34-28(36)21-9-11-31-26(14-21)29(2,3)17-30)15-24(18)20-6-4-5-19(13-20)23-10-12-32-27-25(23)16-33-35-27/h4-16H,1-3H3,(H,34,36)(H,32,33,35)
InChIKeyWROBOOMKDPXNRK-UHFFFAOYSA-N
XLogP6.05
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanopropan-2-yl)-N-[3-(5-cyano-6-propan-2-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 130404962
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930406
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930730
methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
CID 168929287
N-[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 169024706
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
N-[5-[3-(2-aminopyrimidin-4-yl)phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930131
2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609474
2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609615
N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 134609653
2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 174076787

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide (CID 168930532) is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cccc(-c2ccnc3[nH]ncc23)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide?
The InChIKey is WROBOOMKDPXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O/c1-18-7-8-22(34-28(36)21-9-11-31-26(14-21)29(2,3)17-30)15-24(18)20-6-4-5-19(13-20)23-10-12-32-27-25(23)16-33-35-27/h4-16H,1-3H3,(H,34,36)(H,32,33,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 168930532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).