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

C46H43ClF5N11O2 — CID 123893427

IUPAC[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)ccc2-c2nccc(CC3CCCN(C(=O)c4cccc(F)c4-c4ncccn4)C3CNc3ncc(C(F)(F)F)cn3)n2)C1CNc1ccc(Cl)cn1
InChIInChI=1S/C46H43ClF5N11O2/c1-27-6-3-18-62(37(27)25-57-39-13-10-30(47)24-56-39)44(65)35-21-31(48)11-12-33(35)41-55-17-14-32(61-41)20-28-7-4-19-63(38(28)26-60-45-58-22-29(23-59-45)46(50,51)52)43(64)34-8-2-9-36(49)40(34)42-53-15-5-16-54-42/h2,5,8-17,21-24,27-28,37-38H,3-4,6-7,18-20,25-26H2,1H3,(H,56,57)(H,58,59,60)
InChIKeyJBNABIQBUBKRAF-UHFFFAOYSA-N
MW912.37 g/mol
LogP8.66
Rot. Bonds12

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

[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123893427) has the molecular formula C46H43ClF5N11O2 and a molecular weight of 912.37 g/mol. Its IUPAC name is [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-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]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123893427
Molecular FormulaC46H43ClF5N11O2
Molecular Weight912.37 g/mol
Exact Mass911.32
IUPAC Name[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)ccc2-c2nccc(CC3CCCN(C(=O)c4cccc(F)c4-c4ncccn4)C3CNc3ncc(C(F)(F)F)cn3)n2)C1CNc1ccc(Cl)cn1
InChIInChI=1S/C46H43ClF5N11O2/c1-27-6-3-18-62(37(27)25-57-39-13-10-30(47)24-56-39)44(65)35-21-31(48)11-12-33(35)41-55-17-14-32(61-41)20-28-7-4-19-63(38(28)26-60-45-58-22-29(23-59-45)46(50,51)52)43(64)34-8-2-9-36(49)40(34)42-53-15-5-16-54-42/h2,5,8-17,21-24,27-28,37-38H,3-4,6-7,18-20,25-26H2,1H3,(H,56,57)(H,58,59,60)
InChIKeyJBNABIQBUBKRAF-UHFFFAOYSA-N
XLogP8.66
TPSA154.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.37
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677
[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118868077
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]benzamide
CID 135156203
US10927111, Example 33
CID 155253675
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide
CID 71602460
(2-pyrimidin-2-ylphenyl)-[(6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 122184045
(5-Fluoro-2-(pyrimidin-2-yl)phenyl)((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)methanone
CID 117728022
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone
CID 58072644
[(2S,3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 86270820
US9611277, Example 80
CID 86271136

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]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-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]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 123893427) is [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-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]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-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]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is CC1CCCN(C(=O)c2cc(F)ccc2-c2nccc(CC3CCCN(C(=O)c4cccc(F)c4-c4ncccn4)C3CNc3ncc(C(F)(F)F)cn3)n2)C1CNc1ccc(Cl)cn1.
What is the InChIKey of [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is JBNABIQBUBKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43ClF5N11O2/c1-27-6-3-18-62(37(27)25-57-39-13-10-30(47)24-56-39)44(65)35-21-31(48)11-12-33(35)41-55-17-14-32(61-41)20-28-7-4-19-63(38(28)26-60-45-58-22-29(23-59-45)46(50,51)52)43(64)34-8-2-9-36(49)40(34)42-53-15-5-16-54-42/h2,5,8-17,21-24,27-28,37-38H,3-4,6-7,18-20,25-26H2,1H3,(H,56,57)(H,58,59,60).
What are the key properties of [3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[3-[[2-[2-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 912.37 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123893427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).