1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide

C23H14Cl2FN7O — CID 134178288

IUPAC1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C23H14Cl2FN7O/c24-15-4-14-1-12(3-19(26)21(14)28-8-15)10-33-11-17(20(5-27)32-33)23(34)31-7-13-2-16-18(25)9-30-22(16)29-6-13/h1-4,6,8-9,11H,7,10H2,(H,29,30)(H,31,34)
InChIKeySDEPGTROUDXDFT-UHFFFAOYSA-N
MW494.32 g/mol
LogP4.60
Rot. Bonds5

About 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide

1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178288) has the molecular formula C23H14Cl2FN7O and a molecular weight of 494.32 g/mol. Its IUPAC name is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID134178288
Molecular FormulaC23H14Cl2FN7O
Molecular Weight494.32 g/mol
Exact Mass493.06
IUPAC Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C23H14Cl2FN7O/c24-15-4-14-1-12(3-19(26)21(14)28-8-15)10-33-11-17(20(5-27)32-33)23(34)31-7-13-2-16-18(25)9-30-22(16)29-6-13/h1-4,6,8-9,11H,7,10H2,(H,29,30)(H,31,34)
InChIKeySDEPGTROUDXDFT-UHFFFAOYSA-N
XLogP4.60
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide (CID 134178288) is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide is N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.
What is the InChIKey of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is SDEPGTROUDXDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN7O/c24-15-4-14-1-12(3-19(26)21(14)28-8-15)10-33-11-17(20(5-27)32-33)23(34)31-7-13-2-16-18(25)9-30-22(16)29-6-13/h1-4,6,8-9,11H,7,10H2,(H,29,30)(H,31,34).
What are the key properties of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide?
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 494.32 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).