(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine

C27H31F3N6O2S — CID 67998219

IUPAC(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
SMILESCC[C@@H]1C[C@H](N(CC2CC2)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C27H31F3N6O2S/c1-3-19-12-20(34(15-18-6-7-18)16-27(28,29)30)13-22(19)25-33-32-24-14-31-26-23(36(24)25)10-11-35(26)39(37,38)21-8-4-17(2)5-9-21/h4-5,8-11,14,18-20,22H,3,6-7,12-13,15-16H2,1-2H3/t19-,20+,22+/m1/s1
InChIKeyGLUJIBMBSWBPLZ-URVUXULASA-N
MW560.65 g/mol
LogP5.17
Rot. Bonds8

About (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine

(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine (PubChem CID 67998219) has the molecular formula C27H31F3N6O2S and a molecular weight of 560.65 g/mol. Its IUPAC name is (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
PubChem CID67998219
Molecular FormulaC27H31F3N6O2S
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Name(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
SMILESCC[C@@H]1C[C@H](N(CC2CC2)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C27H31F3N6O2S/c1-3-19-12-20(34(15-18-6-7-18)16-27(28,29)30)13-22(19)25-33-32-24-14-31-26-23(36(24)25)10-11-35(26)39(37,38)21-8-4-17(2)5-9-21/h4-5,8-11,14,18-20,22H,3,6-7,12-13,15-16H2,1-2H3/t19-,20+,22+/m1/s1
InChIKeyGLUJIBMBSWBPLZ-URVUXULASA-N
XLogP5.17
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Imidazopyridine derivative, 3
CID 25023745
N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-2,4-difluorobenzenesulfonamide
CID 52937066
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfonamide
CID 136199050
4-[[[5-Cyclopropyl-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 145900920
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957
6-[4-(4-Methylpiperazin-1-yl)sulfonylphenyl]-3-(4-pyridyl)imidazo[1,2-b]pyridazine
CID 90670261
3-(4-Methylsulfonylphenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazine
CID 90670289
N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
CID 118711863
3-(4-Methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine
CID 118720950
3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide
CID 155530501
3-[4-Amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 155554538
3-[5-(1-Methylpyrazol-4-yl)thiophen-2-yl]-7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
CID 164614398

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
The IUPAC name of (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine (CID 67998219) is (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine.
What is the SMILES notation for (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
The canonical SMILES for (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine is CC[C@@H]1C[C@H](N(CC2CC2)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
The InChIKey is GLUJIBMBSWBPLZ-URVUXULASA-N. The full InChI is InChI=1S/C27H31F3N6O2S/c1-3-19-12-20(34(15-18-6-7-18)16-27(28,29)30)13-22(19)25-33-32-24-14-31-26-23(36(24)25)10-11-35(26)39(37,38)21-8-4-17(2)5-9-21/h4-5,8-11,14,18-20,22H,3,6-7,12-13,15-16H2,1-2H3/t19-,20+,22+/m1/s1.
What are the key properties of (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine has a molecular weight of 560.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine is sourced from PubChem (CID 67998219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).