2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide

C23H15F6N5O3S — CID 88612735

IUPAC2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ccc(F)cc2)nc1)C(F)(F)F
InChIInChI=1S/C23H15F6N5O3S/c1-12(23(27,28)29)33-38(35,36)16-10-31-21(32-11-16)20-18(9-30)17-7-6-15(37-22(25)26)8-19(17)34(20)14-4-2-13(24)3-5-14/h2-8,10-12,22,33H,1H3/t12-/m0/s1
InChIKeyNEOVBKRPPIYVAB-LBPRGKRZSA-N
MW555.46 g/mol
LogP4.93
Rot. Bonds7

About 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide

2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide (PubChem CID 88612735) has the molecular formula C23H15F6N5O3S and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
PubChem CID88612735
Molecular FormulaC23H15F6N5O3S
Molecular Weight555.46 g/mol
Exact Mass555.08
IUPAC Name2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ccc(F)cc2)nc1)C(F)(F)F
InChIInChI=1S/C23H15F6N5O3S/c1-12(23(27,28)29)33-38(35,36)16-10-31-21(32-11-16)20-18(9-30)17-7-6-15(37-22(25)26)8-19(17)34(20)14-4-2-13(24)3-5-14/h2-8,10-12,22,33H,1H3/t12-/m0/s1
InChIKeyNEOVBKRPPIYVAB-LBPRGKRZSA-N
XLogP4.93
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
The IUPAC name of 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide (CID 88612735) is 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide is C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ccc(F)cc2)nc1)C(F)(F)F.
What is the InChIKey of 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
The InChIKey is NEOVBKRPPIYVAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H15F6N5O3S/c1-12(23(27,28)29)33-38(35,36)16-10-31-21(32-11-16)20-18(9-30)17-7-6-15(37-22(25)26)8-19(17)34(20)14-4-2-13(24)3-5-14/h2-8,10-12,22,33H,1H3/t12-/m0/s1.
What are the key properties of 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?
2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide has a molecular weight of 555.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(difluoromethoxy)-1-(4-fluorophenyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 88612735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).