1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide

C27H31F3N6O3S — CID 16665451

IUPAC1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H31F3N6O3S/c1-17(34-40(37,38)26-18(2)33-35(19(26)3)20-7-4-5-8-20)15-31-24-9-6-10-25-23(24)16-32-36(25)21-11-13-22(14-12-21)39-27(28,29)30/h6,9-14,16-17,20,31,34H,4-5,7-8,15H2,1-3H3/t17-/m0/s1
InChIKeyCCVBXUUUBLMFPH-KRWDZBQOSA-N
MW576.65 g/mol
LogP5.63
Rot. Bonds9

About 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide

1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide (PubChem CID 16665451) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide
PubChem CID16665451
Molecular FormulaC27H31F3N6O3S
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC Name1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H31F3N6O3S/c1-17(34-40(37,38)26-18(2)33-35(19(26)3)20-7-4-5-8-20)15-31-24-9-6-10-25-23(24)16-32-36(25)21-11-13-22(14-12-21)39-27(28,29)30/h6,9-14,16-17,20,31,34H,4-5,7-8,15H2,1-3H3/t17-/m0/s1
InChIKeyCCVBXUUUBLMFPH-KRWDZBQOSA-N
XLogP5.63
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide (CID 16665451) is 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide is Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide?
The InChIKey is CCVBXUUUBLMFPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-17(34-40(37,38)26-18(2)33-35(19(26)3)20-7-4-5-8-20)15-31-24-9-6-10-25-23(24)16-32-36(25)21-11-13-22(14-12-21)39-27(28,29)30/h6,9-14,16-17,20,31,34H,4-5,7-8,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide?
1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide has a molecular weight of 576.65 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3,5-dimethyl-N-[(2S)-1-[[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]amino]propan-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 16665451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).