1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide

C25H21ClF4N4O3S — CID 66733272

IUPAC1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide
SMILESCCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccc(Cl)c1
InChIInChI=1S/C25H21ClF4N4O3S/c1-3-14-9-21-18(11-19(14)27)22(24(31)35)23(34(21)16-6-4-5-15(26)10-16)20-8-7-17(12-32-20)38(36,37)33-13(2)25(28,29)30/h4-13,33H,3H2,1-2H3,(H2,31,35)/t13-/m0/s1
InChIKeyNTBWYIROUNXUNJ-ZDUSSCGKSA-N
MW568.98 g/mol
LogP5.38
Rot. Bonds7

About 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide

1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide (PubChem CID 66733272) has the molecular formula C25H21ClF4N4O3S and a molecular weight of 568.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide
PubChem CID66733272
Molecular FormulaC25H21ClF4N4O3S
Molecular Weight568.98 g/mol
Exact Mass568.10
IUPAC Name1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide
SMILESCCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccc(Cl)c1
InChIInChI=1S/C25H21ClF4N4O3S/c1-3-14-9-21-18(11-19(14)27)22(24(31)35)23(34(21)16-6-4-5-15(26)10-16)20-8-7-17(12-32-20)38(36,37)33-13(2)25(28,29)30/h4-13,33H,3H2,1-2H3,(H2,31,35)/t13-/m0/s1
InChIKeyNTBWYIROUNXUNJ-ZDUSSCGKSA-N
XLogP5.38
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide (CID 66733272) is 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide is CCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
The InChIKey is NTBWYIROUNXUNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H21ClF4N4O3S/c1-3-14-9-21-18(11-19(14)27)22(24(31)35)23(34(21)16-6-4-5-15(26)10-16)20-8-7-17(12-32-20)38(36,37)33-13(2)25(28,29)30/h4-13,33H,3H2,1-2H3,(H2,31,35)/t13-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide has a molecular weight of 568.98 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide is sourced from PubChem (CID 66733272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).