N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride

C17H18BrClN6O — CID 67045272

IUPACN-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C17H17BrN6O.ClH/c18-12-7-21-16-14(15(12)24-5-3-11(19)9-24)13(8-22-16)23-17(25)10-2-1-4-20-6-10;/h1-2,4,6-8,11H,3,5,9,19H2,(H,21,22)(H,23,25);1H/t11-;/m1./s1
InChIKeyDDDVPJQWOLGMKU-RFVHGSKJSA-N
MW437.73 g/mol
LogP2.93
Rot. Bonds3

About N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride (PubChem CID 67045272) has the molecular formula C17H18BrClN6O and a molecular weight of 437.73 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
PubChem CID67045272
Molecular FormulaC17H18BrClN6O
Molecular Weight437.73 g/mol
Exact Mass436.04
IUPAC NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C17H17BrN6O.ClH/c18-12-7-21-16-14(15(12)24-5-3-11(19)9-24)13(8-22-16)23-17(25)10-2-1-4-20-6-10;/h1-2,4,6-8,11H,3,5,9,19H2,(H,21,22)(H,23,25);1H/t11-;/m1./s1
InChIKeyDDDVPJQWOLGMKU-RFVHGSKJSA-N
XLogP2.93
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride (CID 67045272) is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride is Cl.N[C@@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is DDDVPJQWOLGMKU-RFVHGSKJSA-N. The full InChI is InChI=1S/C17H17BrN6O.ClH/c18-12-7-21-16-14(15(12)24-5-3-11(19)9-24)13(8-22-16)23-17(25)10-2-1-4-20-6-10;/h1-2,4,6-8,11H,3,5,9,19H2,(H,21,22)(H,23,25);1H/t11-;/m1./s1.
What are the key properties of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride?
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 437.73 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 67045272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).