1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C26H19ClFN5O4S — CID 57402989

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3F)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H19ClFN5O4S/c27-16-7-8-20-18(13-16)23(17-4-3-10-31-25(17)34)24(33(20)14-15-9-11-30-22(29)12-15)26(35)32-38(36,37)21-6-2-1-5-19(21)28/h1-13H,14H2,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyVETQBEMCAJYJKV-UHFFFAOYSA-N
MW551.99 g/mol
LogP3.93
Rot. Bonds6

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57402989) has the molecular formula C26H19ClFN5O4S and a molecular weight of 551.99 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57402989
Molecular FormulaC26H19ClFN5O4S
Molecular Weight551.99 g/mol
Exact Mass551.08
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3F)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H19ClFN5O4S/c27-16-7-8-20-18(13-16)23(17-4-3-10-31-25(17)34)24(33(20)14-15-9-11-30-22(29)12-15)26(35)32-38(36,37)21-6-2-1-5-19(21)28/h1-13H,14H2,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyVETQBEMCAJYJKV-UHFFFAOYSA-N
XLogP3.93
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.99
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57402989) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3F)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is VETQBEMCAJYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O4S/c27-16-7-8-20-18(13-16)23(17-4-3-10-31-25(17)34)24(33(20)14-15-9-11-30-22(29)12-15)26(35)32-38(36,37)21-6-2-1-5-19(21)28/h1-13H,14H2,(H2,29,30)(H,31,34)(H,32,35).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 551.99 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57402989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).