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

C32H33F3N8O — CID 119098934

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-4-ylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C5CNNC5)c4)CC3)nc2)c1
InChIInChI=1S/C32H33F3N8O/c1-20-13-27(41-30(14-20)42-29-16-25(7-10-36-29)32(33,34)35)23-5-6-28(37-17-23)40-26-8-11-43(12-9-26)31(44)22-4-2-3-21(15-22)24-18-38-39-19-24/h2-7,10,13-17,24,26,38-39H,8-9,11-12,18-19H2,1H3,(H,37,40)(H,36,41,42)
InChIKeyMJLDOAMFSUJLKA-UHFFFAOYSA-N
MW602.67 g/mol
LogP5.52
Rot. Bonds7

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-4-ylphenyl)methanone (PubChem CID 119098934) has the molecular formula C32H33F3N8O and a molecular weight of 602.67 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-pyrazolidin-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-pyrazolidin-4-ylphenyl)methanone
PubChem CID119098934
Molecular FormulaC32H33F3N8O
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-4-ylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C5CNNC5)c4)CC3)nc2)c1
InChIInChI=1S/C32H33F3N8O/c1-20-13-27(41-30(14-20)42-29-16-25(7-10-36-29)32(33,34)35)23-5-6-28(37-17-23)40-26-8-11-43(12-9-26)31(44)22-4-2-3-21(15-22)24-18-38-39-19-24/h2-7,10,13-17,24,26,38-39H,8-9,11-12,18-19H2,1H3,(H,37,40)(H,36,41,42)
InChIKeyMJLDOAMFSUJLKA-UHFFFAOYSA-N
XLogP5.52
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-4-ylphenyl)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-pyrazolidin-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-pyrazolidin-4-ylphenyl)methanone (CID 119098934) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-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-pyrazolidin-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-pyrazolidin-4-ylphenyl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C5CNNC5)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-pyrazolidin-4-ylphenyl)methanone?
The InChIKey is MJLDOAMFSUJLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O/c1-20-13-27(41-30(14-20)42-29-16-25(7-10-36-29)32(33,34)35)23-5-6-28(37-17-23)40-26-8-11-43(12-9-26)31(44)22-4-2-3-21(15-22)24-18-38-39-19-24/h2-7,10,13-17,24,26,38-39H,8-9,11-12,18-19H2,1H3,(H,37,40)(H,36,41,42).
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-pyrazolidin-4-ylphenyl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazolidin-4-ylphenyl)methanone has a molecular weight of 602.67 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 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-pyrazolidin-4-ylphenyl)methanone is sourced from PubChem (CID 119098934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).