1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide

C23H24F5N5O4S — CID 66733475

IUPAC1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C(N)=O)c3ccc(OC(F)F)cc3n2C2CCCCC2)nc1)C(F)(F)F
InChIInChI=1S/C23H24F5N5O4S/c1-12(23(26,27)28)32-38(35,36)15-10-30-21(31-11-15)19-18(20(29)34)16-8-7-14(37-22(24)25)9-17(16)33(19)13-5-3-2-4-6-13/h7-13,22,32H,2-6H2,1H3,(H2,29,34)/t12-/m0/s1
InChIKeyQMNBQDMXQVVRON-LBPRGKRZSA-N
MW561.53 g/mol
LogP4.53
Rot. Bonds8

About 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide

1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide (PubChem CID 66733475) has the molecular formula C23H24F5N5O4S and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide
PubChem CID66733475
Molecular FormulaC23H24F5N5O4S
Molecular Weight561.53 g/mol
Exact Mass561.15
IUPAC Name1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C(N)=O)c3ccc(OC(F)F)cc3n2C2CCCCC2)nc1)C(F)(F)F
InChIInChI=1S/C23H24F5N5O4S/c1-12(23(26,27)28)32-38(35,36)15-10-30-21(31-11-15)19-18(20(29)34)16-8-7-14(37-22(24)25)9-17(16)33(19)13-5-3-2-4-6-13/h7-13,22,32H,2-6H2,1H3,(H2,29,34)/t12-/m0/s1
InChIKeyQMNBQDMXQVVRON-LBPRGKRZSA-N
XLogP4.53
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide?
The IUPAC name of 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide (CID 66733475) is 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide is C[C@H](NS(=O)(=O)c1cnc(-c2c(C(N)=O)c3ccc(OC(F)F)cc3n2C2CCCCC2)nc1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide?
The InChIKey is QMNBQDMXQVVRON-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24F5N5O4S/c1-12(23(26,27)28)32-38(35,36)15-10-30-21(31-11-15)19-18(20(29)34)16-8-7-14(37-22(24)25)9-17(16)33(19)13-5-3-2-4-6-13/h7-13,22,32H,2-6H2,1H3,(H2,29,34)/t12-/m0/s1.
What are the key properties of 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide?
1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide has a molecular weight of 561.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-(difluoromethoxy)-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrimidin-2-yl]indole-3-carboxamide is sourced from PubChem (CID 66733475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).