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

C32H28ClF3N8O — CID 119098973

IUPAC(2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cc(-n5cccn5)ccc4Cl)CC3)nc2)c1
InChIInChI=1S/C32H28ClF3N8O/c1-20-15-27(41-30(16-20)42-29-17-22(7-11-37-29)32(34,35)36)21-3-6-28(38-19-21)40-23-8-13-43(14-9-23)31(45)25-18-24(4-5-26(25)33)44-12-2-10-39-44/h2-7,10-12,15-19,23H,8-9,13-14H2,1H3,(H,38,40)(H,37,41,42)
InChIKeyFFOOOLMHYPRUDG-UHFFFAOYSA-N
MW633.08 g/mol
LogP7.17
Rot. Bonds7

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

(2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098973) has the molecular formula C32H28ClF3N8O and a molecular weight of 633.08 g/mol. Its IUPAC name is (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098973
Molecular FormulaC32H28ClF3N8O
Molecular Weight633.08 g/mol
Exact Mass632.20
IUPAC Name(2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cc(-n5cccn5)ccc4Cl)CC3)nc2)c1
InChIInChI=1S/C32H28ClF3N8O/c1-20-15-27(41-30(16-20)42-29-17-22(7-11-37-29)32(34,35)36)21-3-6-28(38-19-21)40-23-8-13-43(14-9-23)31(45)25-18-24(4-5-26(25)33)44-12-2-10-39-44/h2-7,10-12,15-19,23H,8-9,13-14H2,1H3,(H,38,40)(H,37,41,42)
InChIKeyFFOOOLMHYPRUDG-UHFFFAOYSA-N
XLogP7.17
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.08
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098973) is (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cc(-n5cccn5)ccc4Cl)CC3)nc2)c1.
What is the InChIKey of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is FFOOOLMHYPRUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N8O/c1-20-15-27(41-30(16-20)42-29-17-22(7-11-37-29)32(34,35)36)21-3-6-28(38-19-21)40-23-8-13-43(14-9-23)31(45)25-18-24(4-5-26(25)33)44-12-2-10-39-44/h2-7,10-12,15-19,23H,8-9,13-14H2,1H3,(H,38,40)(H,37,41,42).
What are the key properties of (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 633.08 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-pyrazol-1-ylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).