1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide

C23H18ClFN6O2S — CID 89457525

IUPAC1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCSNC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1Cl
InChIInChI=1S/C23H18ClFN6O2S/c1-11-16(25)8-18-20(28-11)19(14-4-3-5-26-22(14)32)21(23(33)30-34-2)31(18)10-13-6-12-9-27-29-17(12)7-15(13)24/h3-9H,10H2,1-2H3,(H,26,32)(H,27,29)(H,30,33)
InChIKeyYEELDGPPNUEVBM-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.42
Rot. Bonds5

About 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide

1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 89457525) has the molecular formula C23H18ClFN6O2S and a molecular weight of 496.96 g/mol. Its IUPAC name is 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID89457525
Molecular FormulaC23H18ClFN6O2S
Molecular Weight496.96 g/mol
Exact Mass496.09
IUPAC Name1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCSNC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1Cl
InChIInChI=1S/C23H18ClFN6O2S/c1-11-16(25)8-18-20(28-11)19(14-4-3-5-26-22(14)32)21(23(33)30-34-2)31(18)10-13-6-12-9-27-29-17(12)7-15(13)24/h3-9H,10H2,1-2H3,(H,26,32)(H,27,29)(H,30,33)
InChIKeyYEELDGPPNUEVBM-UHFFFAOYSA-N
XLogP4.42
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)methanone
CID 118879403
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 118711185
N-[1-(2-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047015
N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047018
Pak1-IN-1
CID 162656459
6-[2-chloro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-N-(2-pyridin-4-ylethyl)-1H-indazole-3-carboxamide
CID 162668259
6-[2-chloro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide
CID 162672615
1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyridin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322895
1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyridin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322928
1-(2-((2S,4R)-2-(2''-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrazin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322941

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide (CID 89457525) is 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide is CSNC(=O)c1c(-c2ccc[nH]c2=O)c2nc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1Cl.
What is the InChIKey of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is YEELDGPPNUEVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2S/c1-11-16(25)8-18-20(28-11)19(14-4-3-5-26-22(14)32)21(23(33)30-34-2)31(18)10-13-6-12-9-27-29-17(12)7-15(13)24/h3-9H,10H2,1-2H3,(H,26,32)(H,27,29)(H,30,33).
What are the key properties of 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide?
1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-N-methylsulfanyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 89457525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).