[5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C47H46F8N12O2 — CID 123753847

IUPAC[5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1cc(F)cc(C(=O)N2CCCC(C)C2CNc2ncc(C(F)(F)F)cn2)c1-c1nccc(CC2CCCN(C(=O)c3c(F)ccc(C)c3-n3nccn3)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C47H46F8N12O2/c1-26-6-4-16-65(36(26)24-61-45-59-22-31(23-60-45)47(53,54)55)43(68)34-20-32(48)18-28(3)39(34)42-56-13-12-33(64-42)19-29-7-5-17-66(37(29)25-58-38-11-9-30(21-57-38)46(50,51)52)44(69)40-35(49)10-8-27(2)41(40)67-62-14-15-63-67/h8-15,18,20-23,26,29,36-37H,4-7,16-17,19,24-25H2,1-3H3,(H,57,58)(H,59,60,61)
InChIKeyIDMMTBABKNORMI-UHFFFAOYSA-N
MW962.95 g/mol
LogP8.77
Rot. Bonds12

About [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123753847) has the molecular formula C47H46F8N12O2 and a molecular weight of 962.95 g/mol. Its IUPAC name is [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123753847
Molecular FormulaC47H46F8N12O2
Molecular Weight962.95 g/mol
Exact Mass962.37
IUPAC Name[5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1cc(F)cc(C(=O)N2CCCC(C)C2CNc2ncc(C(F)(F)F)cn2)c1-c1nccc(CC2CCCN(C(=O)c3c(F)ccc(C)c3-n3nccn3)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C47H46F8N12O2/c1-26-6-4-16-65(36(26)24-61-45-59-22-31(23-60-45)47(53,54)55)43(68)34-20-32(48)18-28(3)39(34)42-56-13-12-33(64-42)19-29-7-5-17-66(37(29)25-58-38-11-9-30(21-57-38)46(50,51)52)44(69)40-35(49)10-8-27(2)41(40)67-62-14-15-63-67/h8-15,18,20-23,26,29,36-37H,4-7,16-17,19,24-25H2,1-3H3,(H,57,58)(H,59,60,61)
InChIKeyIDMMTBABKNORMI-UHFFFAOYSA-N
XLogP8.77
TPSA159.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.95
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

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CID 146410659
3-[4-[2-(cyclopropylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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3-[4-[2-(ethylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-3-methylbenzamide
CID 137643188
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CID 146282391
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
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US8653087, III-107
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N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
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CID 118393273

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 123753847) is [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1cc(F)cc(C(=O)N2CCCC(C)C2CNc2ncc(C(F)(F)F)cn2)c1-c1nccc(CC2CCCN(C(=O)c3c(F)ccc(C)c3-n3nccn3)C2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is IDMMTBABKNORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F8N12O2/c1-26-6-4-16-65(36(26)24-61-45-59-22-31(23-60-45)47(53,54)55)43(68)34-20-32(48)18-28(3)39(34)42-56-13-12-33(64-42)19-29-7-5-17-66(37(29)25-58-38-11-9-30(21-57-38)46(50,51)52)44(69)40-35(49)10-8-27(2)41(40)67-62-14-15-63-67/h8-15,18,20-23,26,29,36-37H,4-7,16-17,19,24-25H2,1-3H3,(H,57,58)(H,59,60,61).
What are the key properties of [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 962.95 g/mol, XLogP of 8.77, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123753847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).