[5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C45H43F8N11O2S — CID 144902931

IUPAC[5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H](Cc3cnn(-c4ccc(F)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C45H43F8N11O2S/c1-25-5-3-15-62(36(25)23-55-38-14-9-29(19-54-38)44(48,49)50)41(65)34-18-32(47)12-13-35(34)64-59-22-33(61-64)17-28-6-4-16-63(37(28)24-58-43-56-20-30(21-57-43)45(51,52)53)42(66)39-40(67-26(2)60-39)27-7-10-31(46)11-8-27/h7-14,18-22,25,28,36-37H,3-6,15-17,23-24H2,1-2H3,(H,54,55)(H,56,57,58)/t25?,28-,36?,37?/m1/s1
InChIKeyYOHKZXDOQBGFDI-HIPZBZLCSA-N
MW953.96 g/mol
LogP9.13
Rot. Bonds12

About [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 144902931) has the molecular formula C45H43F8N11O2S and a molecular weight of 953.96 g/mol. Its IUPAC name is [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID144902931
Molecular FormulaC45H43F8N11O2S
Molecular Weight953.96 g/mol
Exact Mass953.32
IUPAC Name[5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H](Cc3cnn(-c4ccc(F)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C45H43F8N11O2S/c1-25-5-3-15-62(36(25)23-55-38-14-9-29(19-54-38)44(48,49)50)41(65)34-18-32(47)12-13-35(34)64-59-22-33(61-64)17-28-6-4-16-63(37(28)24-58-43-56-20-30(21-57-43)45(51,52)53)42(66)39-40(67-26(2)60-39)27-7-10-31(46)11-8-27/h7-14,18-22,25,28,36-37H,3-6,15-17,23-24H2,1-2H3,(H,54,55)(H,56,57,58)/t25?,28-,36?,37?/m1/s1
InChIKeyYOHKZXDOQBGFDI-HIPZBZLCSA-N
XLogP9.13
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.96
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropyl) piperidin-4-yl)-1H-imidazol-5-yl)imidazo [1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl)thiazole-5-carboxamide
CID 76282082
N-(6-(1-(1-(2-amino-2-oxoethyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl) thiazole-5-carboxamide
CID 76282083
N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl) piperidin-4-yl)-1H-imidazol-5-yl)imidazo [1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl)thiazole-5-carboxamide
CID 76282084
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 90240410
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 90241797
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 118537216
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 90241107
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 90241226
N-[6-[3-(4-fluorophenyl)-1-methyl-5-(1-methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 90241366
N-[6-[3-(4-fluorophenyl)-1-methyl-5-(1-methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 90248218
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 118537166
US11660293, Example 228
CID 168430340

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 144902931) is [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@H](Cc3cnn(-c4ccc(F)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is YOHKZXDOQBGFDI-HIPZBZLCSA-N. The full InChI is InChI=1S/C45H43F8N11O2S/c1-25-5-3-15-62(36(25)23-55-38-14-9-29(19-54-38)44(48,49)50)41(65)34-18-32(47)12-13-35(34)64-59-22-33(61-64)17-28-6-4-16-63(37(28)24-58-43-56-20-30(21-57-43)45(51,52)53)42(66)39-40(67-26(2)60-39)27-7-10-31(46)11-8-27/h7-14,18-22,25,28,36-37H,3-6,15-17,23-24H2,1-2H3,(H,54,55)(H,56,57,58)/t25?,28-,36?,37?/m1/s1.
What are the key properties of [5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-fluoro-2-[4-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 953.96 g/mol, XLogP of 9.13, 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-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]triazol-2-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144902931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).