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

C20H18F3N7O — CID 71003455

IUPAC3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
SMILESNc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)12-3-5-25-17(7-12)30-18-9-13(24)8-15(29-18)11-1-2-16(27-10-11)28-14-4-6-26-19(14)31/h1-3,5,7-10,14H,4,6H2,(H,26,31)(H,27,28)(H3,24,25,29,30)
InChIKeyXKNHRHXJMRGUAN-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.18
Rot. Bonds5

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

3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one (PubChem CID 71003455) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
PubChem CID71003455
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
SMILESNc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)12-3-5-25-17(7-12)30-18-9-13(24)8-15(29-18)11-1-2-16(27-10-11)28-14-4-6-26-19(14)31/h1-3,5,7-10,14H,4,6H2,(H,26,31)(H,27,28)(H3,24,25,29,30)
InChIKeyXKNHRHXJMRGUAN-UHFFFAOYSA-N
XLogP3.18
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The IUPAC name of 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one (CID 71003455) is 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one is Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNC3=O)nc2)c1.
What is the InChIKey of 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
The InChIKey is XKNHRHXJMRGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c21-20(22,23)12-3-5-25-17(7-12)30-18-9-13(24)8-15(29-18)11-1-2-16(27-10-11)28-14-4-6-26-19(14)31/h1-3,5,7-10,14H,4,6H2,(H,26,31)(H,27,28)(H3,24,25,29,30).
What are the key properties of 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one?
3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one has a molecular weight of 429.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 71003455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).