6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide

C23H20F4N6O3S — CID 66731050

IUPAC6-ethyl-5-fluoro-1-pyrimidin-4-yl-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-c1ccncn1
InChIInChI=1S/C23H20F4N6O3S/c1-3-13-8-18-15(9-16(13)24)20(22(28)34)21(33(18)19-6-7-29-11-31-19)17-5-4-14(10-30-17)37(35,36)32-12(2)23(25,26)27/h4-12,32H,3H2,1-2H3,(H2,28,34)/t12-/m0/s1
InChIKeyVBOISXYYKDEKLC-LBPRGKRZSA-N
MW536.51 g/mol
LogP3.51
Rot. Bonds7

About 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide

6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide (PubChem CID 66731050) has the molecular formula C23H20F4N6O3S and a molecular weight of 536.51 g/mol. Its IUPAC name is 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide
PubChem CID66731050
Molecular FormulaC23H20F4N6O3S
Molecular Weight536.51 g/mol
Exact Mass536.13
IUPAC Name6-ethyl-5-fluoro-1-pyrimidin-4-yl-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-c1ccncn1
InChIInChI=1S/C23H20F4N6O3S/c1-3-13-8-18-15(9-16(13)24)20(22(28)34)21(33(18)19-6-7-29-11-31-19)17-5-4-14(10-30-17)37(35,36)32-12(2)23(25,26)27/h4-12,32H,3H2,1-2H3,(H2,28,34)/t12-/m0/s1
InChIKeyVBOISXYYKDEKLC-LBPRGKRZSA-N
XLogP3.51
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
The IUPAC name of 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide (CID 66731050) is 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide.
What is the SMILES notation for 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
The canonical SMILES for 6-ethyl-5-fluoro-1-pyrimidin-4-yl-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-c1ccncn1.
What is the InChIKey of 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
The InChIKey is VBOISXYYKDEKLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F4N6O3S/c1-3-13-8-18-15(9-16(13)24)20(22(28)34)21(33(18)19-6-7-29-11-31-19)17-5-4-14(10-30-17)37(35,36)32-12(2)23(25,26)27/h4-12,32H,3H2,1-2H3,(H2,28,34)/t12-/m0/s1.
What are the key properties of 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide?
6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-fluoro-1-pyrimidin-4-yl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxamide is sourced from PubChem (CID 66731050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).