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

C18H19BrN6O — CID 44513517

IUPACN-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCC1(N)CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O/c1-18(20)4-6-25(10-18)15-12(19)8-22-16-14(15)13(9-23-16)24-17(26)11-3-2-5-21-7-11/h2-3,5,7-9H,4,6,10,20H2,1H3,(H,22,23)(H,24,26)
InChIKeyAFFBNBGFRSZQKQ-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.90
Rot. Bonds3

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

N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 44513517) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID44513517
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC NameN-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCC1(N)CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O/c1-18(20)4-6-25(10-18)15-12(19)8-22-16-14(15)13(9-23-16)24-17(26)11-3-2-5-21-7-11/h2-3,5,7-9H,4,6,10,20H2,1H3,(H,22,23)(H,24,26)
InChIKeyAFFBNBGFRSZQKQ-UHFFFAOYSA-N
XLogP2.90
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 44513517) is N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is CC1(N)CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1.
What is the InChIKey of N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is AFFBNBGFRSZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-18(20)4-6-25(10-18)15-12(19)8-22-16-14(15)13(9-23-16)24-17(26)11-3-2-5-21-7-11/h2-3,5,7-9H,4,6,10,20H2,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
N-[4-(3-amino-3-methylpyrrolidin-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 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 44513517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).