[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C45H45ClF4N12O2 — CID 123200048

IUPAC[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCC(Cc3cnn(-c4ccc(F)cc4C(=O)N4CCCC(C)C4CNc4ccc(Cl)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C45H45ClF4N12O2/c1-27-8-11-34(41-51-14-5-15-52-41)35(18-27)42(63)61-17-4-7-29(39(61)26-57-44-55-21-30(22-56-44)45(48,49)50)19-33-24-58-62(59-33)37-12-10-32(47)20-36(37)43(64)60-16-3-6-28(2)38(60)25-54-40-13-9-31(46)23-53-40/h5,8-15,18,20-24,28-29,38-39H,3-4,6-7,16-17,19,25-26H2,1-2H3,(H,53,54)(H,55,56,57)
InChIKeyAVJSNXYRIUPCNR-UHFFFAOYSA-N
MW897.38 g/mol
LogP7.96
Rot. Bonds12

About [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123200048) has the molecular formula C45H45ClF4N12O2 and a molecular weight of 897.38 g/mol. Its IUPAC name is [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123200048
Molecular FormulaC45H45ClF4N12O2
Molecular Weight897.38 g/mol
Exact Mass896.34
IUPAC Name[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCC(Cc3cnn(-c4ccc(F)cc4C(=O)N4CCCC(C)C4CNc4ccc(Cl)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C45H45ClF4N12O2/c1-27-8-11-34(41-51-14-5-15-52-41)35(18-27)42(63)61-17-4-7-29(39(61)26-57-44-55-21-30(22-56-44)45(48,49)50)19-33-24-58-62(59-33)37-12-10-32(47)20-36(37)43(64)60-16-3-6-28(2)38(60)25-54-40-13-9-31(46)23-53-40/h5,8-15,18,20-24,28-29,38-39H,3-4,6-7,16-17,19,25-26H2,1-2H3,(H,53,54)(H,55,56,57)
InChIKeyAVJSNXYRIUPCNR-UHFFFAOYSA-N
XLogP7.96
TPSA159.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.38
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)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

2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199329
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(2-oxopiperidin-3-yl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393180
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-(2-oxo-2-(piperazin-1-yl)ethyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393637
US9738655, Example 125
CID 121357622
US10457669, Example 1123
CID 129078009
[5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 138624422
US20230286958, Example 121
CID 168679565
US11618753, Example 838
CID 155253012
US10457669, Example 1003
CID 129077424
US10457669, Example 977
CID 129078417
US11660293, Example 206
CID 168430331
6-[6-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
CID 168285650

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 123200048) is [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(Cc3cnn(-c4ccc(F)cc4C(=O)N4CCCC(C)C4CNc4ccc(Cl)cn4)n3)C2CNc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is AVJSNXYRIUPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClF4N12O2/c1-27-8-11-34(41-51-14-5-15-52-41)35(18-27)42(63)61-17-4-7-29(39(61)26-57-44-55-21-30(22-56-44)45(48,49)50)19-33-24-58-62(59-33)37-12-10-32(47)20-36(37)43(64)60-16-3-6-28(2)38(60)25-54-40-13-9-31(46)23-53-40/h5,8-15,18,20-24,28-29,38-39H,3-4,6-7,16-17,19,25-26H2,1-2H3,(H,53,54)(H,55,56,57).
What are the key properties of [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 897.38 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123200048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).