N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen

C28H29N7O2 — CID 159097299

IUPACN-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen
SMILESCC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(NC(=O)c5cccc(C#N)c5)cc34)n2)C[C@@H]1C.[H][H]
InChIInChI=1S/C28H27N7O2.H2/c1-17-15-34(16-18(2)35(17)19(3)36)26-9-5-8-25(33-26)24-14-31-27-23(24)11-22(13-30-27)32-28(37)21-7-4-6-20(10-21)12-29;/h4-11,13-14,17-18H,15-16H2,1-3H3,(H,30,31)(H,32,37);1H/t17-,18+;
InChIKeyKCVFHXIQRYCTDZ-GNXQHMNLSA-N
MW495.59 g/mol
LogP4.44
Rot. Bonds4

About N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen

N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen (PubChem CID 159097299) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen
PubChem CID159097299
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen
SMILESCC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(NC(=O)c5cccc(C#N)c5)cc34)n2)C[C@@H]1C.[H][H]
InChIInChI=1S/C28H27N7O2.H2/c1-17-15-34(16-18(2)35(17)19(3)36)26-9-5-8-25(33-26)24-14-31-27-23(24)11-22(13-30-27)32-28(37)21-7-4-6-20(10-21)12-29;/h4-11,13-14,17-18H,15-16H2,1-3H3,(H,30,31)(H,32,37);1H/t17-,18+;
InChIKeyKCVFHXIQRYCTDZ-GNXQHMNLSA-N
XLogP4.44
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen with MolForge

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Related Compounds

N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
CID 158245661
(E)-N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-chloroprop-2-enamide;molecular hydrogen
CID 158106487
4,5-dimethyl-N-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
CID 76683929
3-cyano-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 31520219
3-cyano-N-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 90870876
3-cyano-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 18143195
3-cyano-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665227
3-cyano-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122300042
1-[5-[(3-cyanobenzoyl)amino]-2-pyridinyl]piperidine-3-carboxamide
CID 86988880
(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 161144076
3-cyano-N-(5-methyl-3-pyridinyl)benzamide
CID 110727253
3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
CID 91629091

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen?
The IUPAC name of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen (CID 159097299) is N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen.
What is the SMILES notation for N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen?
The canonical SMILES for N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen is CC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(NC(=O)c5cccc(C#N)c5)cc34)n2)C[C@@H]1C.[H][H].
What is the InChIKey of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen?
The InChIKey is KCVFHXIQRYCTDZ-GNXQHMNLSA-N. The full InChI is InChI=1S/C28H27N7O2.H2/c1-17-15-34(16-18(2)35(17)19(3)36)26-9-5-8-25(33-26)24-14-31-27-23(24)11-22(13-30-27)32-28(37)21-7-4-6-20(10-21)12-29;/h4-11,13-14,17-18H,15-16H2,1-3H3,(H,30,31)(H,32,37);1H/t17-,18+;.
What are the key properties of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen?
N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen has a molecular weight of 495.59 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen is sourced from PubChem (CID 159097299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).