(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide

C26H18F5N3O2S — CID 154031714

IUPAC(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1F
InChIInChI=1S/C26H18F5N3O2S/c27-17-4-8-22(24(28)14-17)23-13-16(26(29,30)31)3-7-21(23)20-6-2-15-12-18(5-9-19(15)20)37(35,36)34-25-32-10-1-11-33-25/h1,3-5,7-14,20H,2,6H2,(H,32,33,34)/t20-/m0/s1
InChIKeyCJYATYSGQQLXHD-FQEVSTJZSA-N
MW531.51 g/mol
LogP6.32
Rot. Bonds5

About (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide

(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 154031714) has the molecular formula C26H18F5N3O2S and a molecular weight of 531.51 g/mol. Its IUPAC name is (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

Compound Name(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
PubChem CID154031714
Molecular FormulaC26H18F5N3O2S
Molecular Weight531.51 g/mol
Exact Mass531.10
IUPAC Name(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1F
InChIInChI=1S/C26H18F5N3O2S/c27-17-4-8-22(24(28)14-17)23-13-16(26(29,30)31)3-7-21(23)20-6-2-15-12-18(5-9-19(15)20)37(35,36)34-25-32-10-1-11-33-25/h1,3-5,7-14,20H,2,6H2,(H,32,33,34)/t20-/m0/s1
InChIKeyCJYATYSGQQLXHD-FQEVSTJZSA-N
XLogP6.32
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?
The IUPAC name of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide (CID 154031714) is (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide.
What is the SMILES notation for (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?
The canonical SMILES for (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide is O=S(=O)(Nc1ncccn1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?
The InChIKey is CJYATYSGQQLXHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H18F5N3O2S/c27-17-4-8-22(24(28)14-17)23-13-16(26(29,30)31)3-7-21(23)20-6-2-15-12-18(5-9-19(15)20)37(35,36)34-25-32-10-1-11-33-25/h1,3-5,7-14,20H,2,6H2,(H,32,33,34)/t20-/m0/s1.
What are the key properties of (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide?
(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 531.51 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 154031714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).