[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone

C34H30F3N7O — CID 119098944

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(-c5ccncc5)c4)CC3)nc2)c1
InChIInChI=1S/C34H30F3N7O/c1-22-17-29(42-32(18-22)43-31-20-27(9-14-39-31)34(35,36)37)26-5-6-30(40-21-26)41-28-10-15-44(16-11-28)33(45)25-4-2-3-24(19-25)23-7-12-38-13-8-23/h2-9,12-14,17-21,28H,10-11,15-16H2,1H3,(H,40,41)(H,39,42,43)
InChIKeyJERBHHZGZSSGRF-UHFFFAOYSA-N
MW609.66 g/mol
LogP7.39
Rot. Bonds7

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone (PubChem CID 119098944) has the molecular formula C34H30F3N7O and a molecular weight of 609.66 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-pyridin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
PubChem CID119098944
Molecular FormulaC34H30F3N7O
Molecular Weight609.66 g/mol
Exact Mass609.25
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(-c5ccncc5)c4)CC3)nc2)c1
InChIInChI=1S/C34H30F3N7O/c1-22-17-29(42-32(18-22)43-31-20-27(9-14-39-31)34(35,36)37)26-5-6-30(40-21-26)41-28-10-15-44(16-11-28)33(45)25-4-2-3-24(19-25)23-7-12-38-13-8-23/h2-9,12-14,17-21,28H,10-11,15-16H2,1H3,(H,40,41)(H,39,42,43)
InChIKeyJERBHHZGZSSGRF-UHFFFAOYSA-N
XLogP7.39
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyridin-4-ylphenyl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone (CID 119098944) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)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-pyridin-4-ylphenyl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(-c5ccncc5)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-pyridin-4-ylphenyl)methanone?
The InChIKey is JERBHHZGZSSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O/c1-22-17-29(42-32(18-22)43-31-20-27(9-14-39-31)34(35,36)37)26-5-6-30(40-21-26)41-28-10-15-44(16-11-28)33(45)25-4-2-3-24(19-25)23-7-12-38-13-8-23/h2-9,12-14,17-21,28H,10-11,15-16H2,1H3,(H,40,41)(H,39,42,43).
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-pyridin-4-ylphenyl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone has a molecular weight of 609.66 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-4-ylphenyl)methanone is sourced from PubChem (CID 119098944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).