N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C29H29F4N3O2S — CID 67197999

IUPACN-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CC1)S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C29H29F4N3O2S/c1-18-24-15-34-36(23-12-10-22(30)11-13-23)26(24)14-20-8-9-21(28(18)20)17-35(16-19-6-7-19)39(37,38)27-5-3-2-4-25(27)29(31,32)33/h2-5,10-15,18-19,21,34H,6-9,16-17H2,1H3/t18-,21+/m0/s1
InChIKeyAFTNFENHRXOHOD-GHTZIAJQSA-N
MW559.63 g/mol
LogP6.39
Rot. Bonds7

About N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 67197999) has the molecular formula C29H29F4N3O2S and a molecular weight of 559.63 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID67197999
Molecular FormulaC29H29F4N3O2S
Molecular Weight559.63 g/mol
Exact Mass559.19
IUPAC NameN-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CC1)S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C29H29F4N3O2S/c1-18-24-15-34-36(23-12-10-22(30)11-13-23)26(24)14-20-8-9-21(28(18)20)17-35(16-19-6-7-19)39(37,38)27-5-3-2-4-25(27)29(31,32)33/h2-5,10-15,18-19,21,34H,6-9,16-17H2,1H3/t18-,21+/m0/s1
InChIKeyAFTNFENHRXOHOD-GHTZIAJQSA-N
XLogP6.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 67197999) is N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CC1)S(=O)(=O)c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AFTNFENHRXOHOD-GHTZIAJQSA-N. The full InChI is InChI=1S/C29H29F4N3O2S/c1-18-24-15-34-36(23-12-10-22(30)11-13-23)26(24)14-20-8-9-21(28(18)20)17-35(16-19-6-7-19)39(37,38)27-5-3-2-4-25(27)29(31,32)33/h2-5,10-15,18-19,21,34H,6-9,16-17H2,1H3/t18-,21+/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 559.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67197999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).