8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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

C64H74F4N14O4S2 — CID 159296116

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C32H37F2N7O2S/c2*1-19(2)16-36-31-26-27-24(15-23(17-35-27)28-20(3)38-39-40(28)4)41(30(26)25(18-37-31)44(5,42)43)29(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h2*6-10,15,17-19,22,29H,11-14,16H2,1-5H3,(H,36,37)
InChIKeyLASYVRIAQAVKAI-UHFFFAOYSA-N
MW1243.52 g/mol
LogP13.15
Rot. Bonds16

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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 (PubChem CID 159296116) has the molecular formula C64H74F4N14O4S2 and a molecular weight of 1243.52 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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
PubChem CID159296116
Molecular FormulaC64H74F4N14O4S2
Molecular Weight1243.52 g/mol
Exact Mass1242.54
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C32H37F2N7O2S/c2*1-19(2)16-36-31-26-27-24(15-23(17-35-27)28-20(3)38-39-40(28)4)41(30(26)25(18-37-31)44(5,42)43)29(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h2*6-10,15,17-19,22,29H,11-14,16H2,1-5H3,(H,36,37)
InChIKeyLASYVRIAQAVKAI-UHFFFAOYSA-N
XLogP13.15
TPSA215.18 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.52
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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 with MolForge

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Related Compounds

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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
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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
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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
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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
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Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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 159296116) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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 is Cc1nnn(C)c1-c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(NCC(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)-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?
The InChIKey is LASYVRIAQAVKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H37F2N7O2S/c2*1-19(2)16-36-31-26-27-24(15-23(17-35-27)28-20(3)38-39-40(28)4)41(30(26)25(18-37-31)44(5,42)43)29(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h2*6-10,15,17-19,22,29H,11-14,16H2,1-5H3,(H,36,37).
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-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 has a molecular weight of 1243.52 g/mol, XLogP of 13.15, 16 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)-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 is sourced from PubChem (CID 159296116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).