[2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C46H45F7N12O2S — CID 123793931

IUPAC[2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2ncc(C3CC4CN(C(=O)c5nc(C)sc5-c5ccc(F)cc5)C(CNc5ncc(C(F)(F)F)cn5)C4C3)n2)c(C(=O)N2CCCC(C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C46H45F7N12O2S/c1-24-6-11-36(34(13-24)41(66)63-12-4-5-25(2)37(63)21-58-43-54-16-30(17-55-43)45(48,49)50)65-60-20-35(62-65)28-14-29-23-64(42(67)39-40(68-26(3)61-39)27-7-9-32(47)10-8-27)38(33(29)15-28)22-59-44-56-18-31(19-57-44)46(51,52)53/h6-11,13,16-20,25,28-29,33,37-38H,4-5,12,14-15,21-23H2,1-3H3,(H,54,55,58)(H,56,57,59)
InChIKeySYYSMMXGYMBURN-UHFFFAOYSA-N
MW963.00 g/mol
LogP8.86
Rot. Bonds11

About [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123793931) has the molecular formula C46H45F7N12O2S and a molecular weight of 963.00 g/mol. Its IUPAC name is [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123793931
Molecular FormulaC46H45F7N12O2S
Molecular Weight963.00 g/mol
Exact Mass962.34
IUPAC Name[2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-n2ncc(C3CC4CN(C(=O)c5nc(C)sc5-c5ccc(F)cc5)C(CNc5ncc(C(F)(F)F)cn5)C4C3)n2)c(C(=O)N2CCCC(C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C46H45F7N12O2S/c1-24-6-11-36(34(13-24)41(66)63-12-4-5-25(2)37(63)21-58-43-54-16-30(17-55-43)45(48,49)50)65-60-20-35(62-65)28-14-29-23-64(42(67)39-40(68-26(3)61-39)27-7-9-32(47)10-8-27)38(33(29)15-28)22-59-44-56-18-31(19-57-44)46(51,52)53/h6-11,13,16-20,25,28-29,33,37-38H,4-5,12,14-15,21-23H2,1-3H3,(H,54,55,58)(H,56,57,59)
InChIKeySYYSMMXGYMBURN-UHFFFAOYSA-N
XLogP8.86
TPSA159.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.00
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 123793931) is [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-n2ncc(C3CC4CN(C(=O)c5nc(C)sc5-c5ccc(F)cc5)C(CNc5ncc(C(F)(F)F)cn5)C4C3)n2)c(C(=O)N2CCCC(C)C2CNc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is SYYSMMXGYMBURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F7N12O2S/c1-24-6-11-36(34(13-24)41(66)63-12-4-5-25(2)37(63)21-58-43-54-16-30(17-55-43)45(48,49)50)65-60-20-35(62-65)28-14-29-23-64(42(67)39-40(68-26(3)61-39)27-7-9-32(47)10-8-27)38(33(29)15-28)22-59-44-56-18-31(19-57-44)46(51,52)53/h6-11,13,16-20,25,28-29,33,37-38H,4-5,12,14-15,21-23H2,1-3H3,(H,54,55,58)(H,56,57,59).
What are the key properties of [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 963.00 g/mol, XLogP of 8.86, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]triazol-2-yl]-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123793931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).