6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one

C31H28F3N7O2 — CID 119098929

IUPAC6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)C(=O)NC5)CC3)nc2)c1
InChIInChI=1S/C31H28F3N7O2/c1-18-12-25(39-28(13-18)40-27-15-22(6-9-35-27)31(32,33)34)21-4-5-26(36-17-21)38-23-7-10-41(11-8-23)30(43)19-2-3-20-16-37-29(42)24(20)14-19/h2-6,9,12-15,17,23H,7-8,10-11,16H2,1H3,(H,36,38)(H,37,42)(H,35,39,40)
InChIKeyOVHYVHOVUKBEPL-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.57
Rot. Bonds6

About 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one

6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one (PubChem CID 119098929) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
PubChem CID119098929
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Name6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)C(=O)NC5)CC3)nc2)c1
InChIInChI=1S/C31H28F3N7O2/c1-18-12-25(39-28(13-18)40-27-15-22(6-9-35-27)31(32,33)34)21-4-5-26(36-17-21)38-23-7-10-41(11-8-23)30(43)19-2-3-20-16-37-29(42)24(20)14-19/h2-6,9,12-15,17,23H,7-8,10-11,16H2,1H3,(H,36,38)(H,37,42)(H,35,39,40)
InChIKeyOVHYVHOVUKBEPL-UHFFFAOYSA-N
XLogP5.57
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one (CID 119098929) is 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)C(=O)NC5)CC3)nc2)c1.
What is the InChIKey of 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?
The InChIKey is OVHYVHOVUKBEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-18-12-25(39-28(13-18)40-27-15-22(6-9-35-27)31(32,33)34)21-4-5-26(36-17-21)38-23-7-10-41(11-8-23)30(43)19-2-3-20-16-37-29(42)24(20)14-19/h2-6,9,12-15,17,23H,7-8,10-11,16H2,1H3,(H,36,38)(H,37,42)(H,35,39,40).
What are the key properties of 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?
6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one has a molecular weight of 587.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 119098929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).