3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one

C21H19F3N6O — CID 119098911

IUPAC3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1
InChIInChI=1S/C21H19F3N6O/c1-12-8-16(13-2-3-17(27-11-13)28-15-5-7-26-20(15)31)29-19(9-12)30-18-10-14(4-6-25-18)21(22,23)24/h2-4,6,8-11,15H,5,7H2,1H3,(H,26,31)(H,27,28)(H,25,29,30)
InChIKeyAUUFLQRRDLPDCT-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.91
Rot. Bonds5

About 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one

3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one (PubChem CID 119098911) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
PubChem CID119098911
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1
InChIInChI=1S/C21H19F3N6O/c1-12-8-16(13-2-3-17(27-11-13)28-15-5-7-26-20(15)31)29-19(9-12)30-18-10-14(4-6-25-18)21(22,23)24/h2-4,6,8-11,15H,5,7H2,1H3,(H,26,31)(H,27,28)(H,25,29,30)
InChIKeyAUUFLQRRDLPDCT-UHFFFAOYSA-N
XLogP3.91
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The IUPAC name of 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one (CID 119098911) is 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1.
What is the InChIKey of 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The InChIKey is AUUFLQRRDLPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12-8-16(13-2-3-17(27-11-13)28-15-5-7-26-20(15)31)29-19(9-12)30-18-10-14(4-6-25-18)21(22,23)24/h2-4,6,8-11,15H,5,7H2,1H3,(H,26,31)(H,27,28)(H,25,29,30).
What are the key properties of 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one has a molecular weight of 428.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 119098911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).