N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C18H19BrN6O — CID 58195468

IUPACN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESNCC1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O/c19-13-8-22-17-15(16(13)25-5-3-11(6-20)10-25)14(9-23-17)24-18(26)12-2-1-4-21-7-12/h1-2,4,7-9,11H,3,5-6,10,20H2,(H,22,23)(H,24,26)
InChIKeyPIIDZRVGDGCUQH-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.76
Rot. Bonds4

About N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 58195468) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID58195468
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESNCC1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O/c19-13-8-22-17-15(16(13)25-5-3-11(6-20)10-25)14(9-23-17)24-18(26)12-2-1-4-21-7-12/h1-2,4,7-9,11H,3,5-6,10,20H2,(H,22,23)(H,24,26)
InChIKeyPIIDZRVGDGCUQH-UHFFFAOYSA-N
XLogP2.76
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
2-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11185393
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
5-(2-phenylethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58182164
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
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
N-cyclopropyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137641136
N-ethyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137661938
N-[(6-Bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 342996

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 58195468) is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is NCC1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1.
What is the InChIKey of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is PIIDZRVGDGCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c19-13-8-22-17-15(16(13)25-5-3-11(6-20)10-25)14(9-23-17)24-18(26)12-2-1-4-21-7-12/h1-2,4,7-9,11H,3,5-6,10,20H2,(H,22,23)(H,24,26).
What are the key properties of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58195468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).