N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane

C28H25ClN6O — CID 145002038

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
SMILESCC.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1
InChIInChI=1S/C26H19ClN6O.C2H6/c1-15-4-19-5-16(6-20(10-28)24(19)30-11-15)7-21-9-18(2-3-29-21)26(34)33-13-17-8-22-23(27)14-32-25(22)31-12-17;1-2/h2-6,8-9,11-12,14H,7,13H2,1H3,(H,31,32)(H,33,34);1-2H3
InChIKeyIIZSNLUFQGGCOA-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.89
Rot. Bonds5

About N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane (PubChem CID 145002038) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
PubChem CID145002038
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
SMILESCC.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1
InChIInChI=1S/C26H19ClN6O.C2H6/c1-15-4-19-5-16(6-20(10-28)24(19)30-11-15)7-21-9-18(2-3-29-21)26(34)33-13-17-8-22-23(27)14-32-25(22)31-12-17;1-2/h2-6,8-9,11-12,14H,7,13H2,1H3,(H,31,32)(H,33,34);1-2H3
InChIKeyIIZSNLUFQGGCOA-UHFFFAOYSA-N
XLogP5.89
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Thz531
CID 118025540
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351031
3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720457
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
(2-chlorophenyl)-[6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]methanone
CID 155739023
4-amino-2,6-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazoline-8-carboxamide
CID 53326216
4-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
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(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
3-chloro-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720459
US10981893, Example 22
CID 124173195
Methuosis inducer 1
CID 138319688
2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 154640709

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane (CID 145002038) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane.
What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane is CC.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
The InChIKey is IIZSNLUFQGGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O.C2H6/c1-15-4-19-5-16(6-20(10-28)24(19)30-11-15)7-21-9-18(2-3-29-21)26(34)33-13-17-8-22-23(27)14-32-25(22)31-12-17;1-2/h2-6,8-9,11-12,14H,7,13H2,1H3,(H,31,32)(H,33,34);1-2H3.
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane has a molecular weight of 497.00 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane is sourced from PubChem (CID 145002038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).