6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H21F3N8O2S — CID 118481135

IUPAC6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](Nc5cc(C(F)(F)F)c(C#N)cn5)C4)n23)cc1
InChIInChI=1S/C26H21F3N8O2S/c1-15-2-6-19(7-3-15)40(38,39)36-9-8-21-25(36)32-14-23-34-35-24(37(21)23)16-4-5-18(10-16)33-22-11-20(26(27,28)29)17(12-30)13-31-22/h2-3,6-9,11,13-14,16,18H,4-5,10H2,1H3,(H,31,33)/t16-,18+/m1/s1
InChIKeyCHRIQMBHYYDOMT-AEFFLSMTSA-N
MW566.57 g/mol
LogP4.66
Rot. Bonds5

About 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 118481135) has the molecular formula C26H21F3N8O2S and a molecular weight of 566.57 g/mol. Its IUPAC name is 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID118481135
Molecular FormulaC26H21F3N8O2S
Molecular Weight566.57 g/mol
Exact Mass566.15
IUPAC Name6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](Nc5cc(C(F)(F)F)c(C#N)cn5)C4)n23)cc1
InChIInChI=1S/C26H21F3N8O2S/c1-15-2-6-19(7-3-15)40(38,39)36-9-8-21-25(36)32-14-23-34-35-24(37(21)23)16-4-5-18(10-16)33-22-11-20(26(27,28)29)17(12-30)13-31-22/h2-3,6-9,11,13-14,16,18H,4-5,10H2,1H3,(H,31,33)/t16-,18+/m1/s1
InChIKeyCHRIQMBHYYDOMT-AEFFLSMTSA-N
XLogP4.66
TPSA130.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 118481135) is 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](Nc5cc(C(F)(F)F)c(C#N)cn5)C4)n23)cc1.
What is the InChIKey of 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CHRIQMBHYYDOMT-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H21F3N8O2S/c1-15-2-6-19(7-3-15)40(38,39)36-9-8-21-25(36)32-14-23-34-35-24(37(21)23)16-4-5-18(10-16)33-22-11-20(26(27,28)29)17(12-30)13-31-22/h2-3,6-9,11,13-14,16,18H,4-5,10H2,1H3,(H,31,33)/t16-,18+/m1/s1.
What are the key properties of 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 566.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,3R)-3-[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]cyclopentyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118481135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).