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

C27H21ClFN5O4S — CID 57401092

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
InChIInChI=1S/C27H21ClFN5O4S/c1-15-11-18(29)5-7-22(15)39(37,38)33-27(36)25-24(19-3-2-9-32-26(19)35)20-13-17(28)4-6-21(20)34(25)14-16-8-10-31-23(30)12-16/h2-13H,14H2,1H3,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyRINVSIQHTXQBFW-UHFFFAOYSA-N
MW566.01 g/mol
LogP4.24
Rot. Bonds6

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

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57401092) has the molecular formula C27H21ClFN5O4S and a molecular weight of 566.01 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57401092
Molecular FormulaC27H21ClFN5O4S
Molecular Weight566.01 g/mol
Exact Mass565.10
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
InChIInChI=1S/C27H21ClFN5O4S/c1-15-11-18(29)5-7-22(15)39(37,38)33-27(36)25-24(19-3-2-9-32-26(19)35)20-13-17(28)4-6-21(20)34(25)14-16-8-10-31-23(30)12-16/h2-13H,14H2,1H3,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyRINVSIQHTXQBFW-UHFFFAOYSA-N
XLogP4.24
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.24
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-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57401092) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)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-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1cc(F)ccc1S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is RINVSIQHTXQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O4S/c1-15-11-18(29)5-7-22(15)39(37,38)33-27(36)25-24(19-3-2-9-32-26(19)35)20-13-17(28)4-6-21(20)34(25)14-16-8-10-31-23(30)12-16/h2-13H,14H2,1H3,(H2,30,31)(H,32,35)(H,33,36).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 566.01 g/mol, XLogP of 4.24, 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-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57401092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).