N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C20H21BrN6O — CID 44513178

IUPACN-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CCC4CCNC4C3)c12)c1cccnc1
InChIInChI=1S/C20H21BrN6O/c21-14-9-24-19-17(18(14)27-7-4-12-3-6-23-16(12)11-27)15(10-25-19)26-20(28)13-2-1-5-22-8-13/h1-2,5,8-10,12,16,23H,3-4,6-7,11H2,(H,24,25)(H,26,28)
InChIKeyQMAVAETYUZAQDW-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.16
Rot. Bonds3

About N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 44513178) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID44513178
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC NameN-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CCC4CCNC4C3)c12)c1cccnc1
InChIInChI=1S/C20H21BrN6O/c21-14-9-24-19-17(18(14)27-7-4-12-3-6-23-16(12)11-27)15(10-25-19)26-20(28)13-2-1-5-22-8-13/h1-2,5,8-10,12,16,23H,3-4,6-7,11H2,(H,24,25)(H,26,28)
InChIKeyQMAVAETYUZAQDW-UHFFFAOYSA-N
XLogP3.16
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide
CID 46917793
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
5-(piperidin-4-ylmethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624488
5-[[(3R,4S)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624710
5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624711
5-[(4-fluoropiperidin-4-yl)methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624712
5-[[(3S,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 73352003
5-[[(3S,4S)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 73356528
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122182159
N-ethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137634895

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 44513178) is N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is O=C(Nc1c[nH]c2ncc(Br)c(N3CCC4CCNC4C3)c12)c1cccnc1.
What is the InChIKey of N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is QMAVAETYUZAQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c21-14-9-24-19-17(18(14)27-7-4-12-3-6-23-16(12)11-27)15(10-25-19)26-20(28)13-2-1-5-22-8-13/h1-2,5,8-10,12,16,23H,3-4,6-7,11H2,(H,24,25)(H,26,28).
What are the key properties of N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 44513178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).