8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C62H70F4N14O4S2 — CID 159980607

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(NC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C31H35F2N7O2S/c2*1-18(2)36-30-25-26-23(15-22(16-34-26)27-19(3)37-38-39(27)4)40(29(25)24(17-35-30)43(5,41)42)28(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h2*6-10,15-18,21,28H,11-14H2,1-5H3,(H,35,36)
InChIKeyOFSJCMOXBNJCHA-UHFFFAOYSA-N
MW1215.46 g/mol
LogP12.65
Rot. Bonds14

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 159980607) has the molecular formula C62H70F4N14O4S2 and a molecular weight of 1215.46 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID159980607
Molecular FormulaC62H70F4N14O4S2
Molecular Weight1215.46 g/mol
Exact Mass1214.51
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(NC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C31H35F2N7O2S/c2*1-18(2)36-30-25-26-23(15-22(16-34-26)27-19(3)37-38-39(27)4)40(29(25)24(17-35-30)43(5,41)42)28(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h2*6-10,15-18,21,28H,11-14H2,1-5H3,(H,35,36)
InChIKeyOFSJCMOXBNJCHA-UHFFFAOYSA-N
XLogP12.65
TPSA215.18 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.46
LogP ≤ 512.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Related Compounds

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US9725449, Example 124
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US9725449, Example 117
CID 122694843
5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-methyl-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
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5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 145187651
5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 145187660
4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
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N-[6-(2,4-difluorophenyl)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-3-[4-[3-[2-(2,4-difluorophenyl)-6-(propylsulfonylamino)-4-pyridinyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propane-1-sulfonamide
CID 156047652
6-[2-(4-Fluorophenyl)pyrazol-3-yl]-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine;3-(4-fluorophenyl)-6-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]imidazo[1,2-a]pyridine
CID 157119481

Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 159980607) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(NC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(NC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is OFSJCMOXBNJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35F2N7O2S/c2*1-18(2)36-30-25-26-23(15-22(16-34-26)27-19(3)37-38-39(27)4)40(29(25)24(17-35-30)43(5,41)42)28(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h2*6-10,15-18,21,28H,11-14H2,1-5H3,(H,35,36).
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 1215.46 g/mol, XLogP of 12.65, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 159980607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).