N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C35H35F4N3O3S — CID 67199127

IUPACN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCOc1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H35F4N3O3S/c1-23-31-20-40-42(30-14-12-29(36)13-15-30)32(31)19-26-10-11-27(34(23)26)21-41(17-16-25-7-3-4-9-33(25)45-2)46(43,44)22-24-6-5-8-28(18-24)35(37,38)39/h3-9,12-15,18-20,23,27,40H,10-11,16-17,21-22H2,1-2H3/t23-,27+/m0/s1
InChIKeyPDQPBYTXRLTSOO-WNCULLNHSA-N
MW653.74 g/mol
LogP7.38
Rot. Bonds10

About N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 67199127) has the molecular formula C35H35F4N3O3S and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID67199127
Molecular FormulaC35H35F4N3O3S
Molecular Weight653.74 g/mol
Exact Mass653.23
IUPAC NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCOc1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H35F4N3O3S/c1-23-31-20-40-42(30-14-12-29(36)13-15-30)32(31)19-26-10-11-27(34(23)26)21-41(17-16-25-7-3-4-9-33(25)45-2)46(43,44)22-24-6-5-8-28(18-24)35(37,38)39/h3-9,12-15,18-20,23,27,40H,10-11,16-17,21-22H2,1-2H3/t23-,27+/m0/s1
InChIKeyPDQPBYTXRLTSOO-WNCULLNHSA-N
XLogP7.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 67199127) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is COc1ccccc1CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is PDQPBYTXRLTSOO-WNCULLNHSA-N. The full InChI is InChI=1S/C35H35F4N3O3S/c1-23-31-20-40-42(30-14-12-29(36)13-15-30)32(31)19-26-10-11-27(34(23)26)21-41(17-16-25-7-3-4-9-33(25)45-2)46(43,44)22-24-6-5-8-28(18-24)35(37,38)39/h3-9,12-15,18-20,23,27,40H,10-11,16-17,21-22H2,1-2H3/t23-,27+/m0/s1.
What are the key properties of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 653.74 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67199127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).