N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C25H21FN6O — CID 135145577

IUPACN-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIInChI=1S/C25H21FN6O/c26-22-11-16(9-19-18(4-8-29-23(19)22)15-3-1-6-28-12-15)21-14-32-24-20(21)10-17(13-31-24)25(33)30-7-2-5-27/h1,3-4,6,8-14H,2,5,7,27H2,(H,30,33)(H,31,32)
InChIKeyKKFPJHVUJKQCPA-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.06
Rot. Bonds6

About N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145577) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145577
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC NameN-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIInChI=1S/C25H21FN6O/c26-22-11-16(9-19-18(4-8-29-23(19)22)15-3-1-6-28-12-15)21-14-32-24-20(21)10-17(13-31-24)25(33)30-7-2-5-27/h1,3-4,6,8-14H,2,5,7,27H2,(H,30,33)(H,31,32)
InChIKeyKKFPJHVUJKQCPA-UHFFFAOYSA-N
XLogP4.06
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145577) is N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1.
What is the InChIKey of N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is KKFPJHVUJKQCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c26-22-11-16(9-19-18(4-8-29-23(19)22)15-3-1-6-28-12-15)21-14-32-24-20(21)10-17(13-31-24)25(33)30-7-2-5-27/h1,3-4,6,8-14H,2,5,7,27H2,(H,30,33)(H,31,32).
What are the key properties of N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).