[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

C33H31F3N8O — CID 119098954

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(Cn5cccn5)c4)CC3)nc2)c1
InChIInChI=1S/C33H31F3N8O/c1-22-16-28(41-31(17-22)42-30-19-26(8-12-37-30)33(34,35)36)25-6-7-29(38-20-25)40-27-9-14-43(15-10-27)32(45)24-5-2-4-23(18-24)21-44-13-3-11-39-44/h2-8,11-13,16-20,27H,9-10,14-15,21H2,1H3,(H,38,40)(H,37,41,42)
InChIKeySYSYXWYXEOXFMC-UHFFFAOYSA-N
MW612.66 g/mol
LogP6.57
Rot. Bonds8

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 119098954) has the molecular formula C33H31F3N8O and a molecular weight of 612.66 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
PubChem CID119098954
Molecular FormulaC33H31F3N8O
Molecular Weight612.66 g/mol
Exact Mass612.26
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(Cn5cccn5)c4)CC3)nc2)c1
InChIInChI=1S/C33H31F3N8O/c1-22-16-28(41-31(17-22)42-30-19-26(8-12-37-30)33(34,35)36)25-6-7-29(38-20-25)40-27-9-14-43(15-10-27)32(45)24-5-2-4-23(18-24)21-44-13-3-11-39-44/h2-8,11-13,16-20,27H,9-10,14-15,21H2,1H3,(H,38,40)(H,37,41,42)
InChIKeySYSYXWYXEOXFMC-UHFFFAOYSA-N
XLogP6.57
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone (CID 119098954) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(Cn5cccn5)c4)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is SYSYXWYXEOXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O/c1-22-16-28(41-31(17-22)42-30-19-26(8-12-37-30)33(34,35)36)25-6-7-29(38-20-25)40-27-9-14-43(15-10-27)32(45)24-5-2-4-23(18-24)21-44-13-3-11-39-44/h2-8,11-13,16-20,27H,9-10,14-15,21H2,1H3,(H,38,40)(H,37,41,42).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 612.66 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 119098954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).