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

C26H18ClF2N5O4S — CID 57394094

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H18ClF2N5O4S/c27-15-3-4-21-20(9-15)23(19-2-1-6-32-25(19)35)24(34(21)13-14-5-7-31-22(30)8-14)26(36)33-39(37,38)18-11-16(28)10-17(29)12-18/h1-12H,13H2,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyXTVFQFKZBYBXHN-UHFFFAOYSA-N
MW569.98 g/mol
LogP4.07
Rot. Bonds6

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

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57394094) has the molecular formula C26H18ClF2N5O4S and a molecular weight of 569.98 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57394094
Molecular FormulaC26H18ClF2N5O4S
Molecular Weight569.98 g/mol
Exact Mass569.07
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H18ClF2N5O4S/c27-15-3-4-21-20(9-15)23(19-2-1-6-32-25(19)35)24(34(21)13-14-5-7-31-22(30)8-14)26(36)33-39(37,38)18-11-16(28)10-17(29)12-18/h1-12H,13H2,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyXTVFQFKZBYBXHN-UHFFFAOYSA-N
XLogP4.07
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.98
LogP ≤ 54.07
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-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57394094) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)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-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is XTVFQFKZBYBXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N5O4S/c27-15-3-4-21-20(9-15)23(19-2-1-6-32-25(19)35)24(34(21)13-14-5-7-31-22(30)8-14)26(36)33-39(37,38)18-11-16(28)10-17(29)12-18/h1-12H,13H2,(H2,30,31)(H,32,35)(H,33,36).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 569.98 g/mol, XLogP of 4.07, 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-(3,5-difluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57394094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).