N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide

C26H18ClFN6O — CID 146325857

IUPACN-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5nc4F)ccn3)cc2c1
InChIInChI=1S/C26H18ClFN6O/c1-14-4-17-5-15(6-18(10-29)23(17)31-11-14)7-20-8-16(2-3-30-20)26(35)33-12-19-9-21-22(27)13-32-25(21)34-24(19)28/h2-6,8-9,11,13H,7,12H2,1H3,(H,32,34)(H,33,35)
InChIKeyWNBMATIDELVJHX-UHFFFAOYSA-N
MW484.92 g/mol
LogP5.00
Rot. Bonds5

About N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 146325857) has the molecular formula C26H18ClFN6O and a molecular weight of 484.92 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID146325857
Molecular FormulaC26H18ClFN6O
Molecular Weight484.92 g/mol
Exact Mass484.12
IUPAC NameN-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5nc4F)ccn3)cc2c1
InChIInChI=1S/C26H18ClFN6O/c1-14-4-17-5-15(6-18(10-29)23(17)31-11-14)7-20-8-16(2-3-30-20)26(35)33-12-19-9-21-22(27)13-32-25(21)34-24(19)28/h2-6,8-9,11,13H,7,12H2,1H3,(H,32,34)(H,33,35)
InChIKeyWNBMATIDELVJHX-UHFFFAOYSA-N
XLogP5.00
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 146325857) is N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5nc4F)ccn3)cc2c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is WNBMATIDELVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O/c1-14-4-17-5-15(6-18(10-29)23(17)31-11-14)7-20-8-16(2-3-30-20)26(35)33-12-19-9-21-22(27)13-32-25(21)34-24(19)28/h2-6,8-9,11,13H,7,12H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 146325857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).