6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C20H16F3N5O3 — CID 121374540

IUPAC6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(F)(F)F)c(C(=O)O)cn3)c2)C1=O
InChIInChI=1S/C20H16F3N5O3/c21-20(22,23)14-8-16(26-9-13(14)17(29)30)27-15-7-12(3-5-25-15)28-6-4-19(10-24,18(28)31)11-1-2-11/h3,5,7-9,11H,1-2,4,6H2,(H,29,30)(H,25,26,27)/t19-/m1/s1
InChIKeyGZCKXAWNQNXTLJ-LJQANCHMSA-N
MW431.37 g/mol
LogP3.59
Rot. Bonds5

About 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 121374540) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID121374540
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(F)(F)F)c(C(=O)O)cn3)c2)C1=O
InChIInChI=1S/C20H16F3N5O3/c21-20(22,23)14-8-16(26-9-13(14)17(29)30)27-15-7-12(3-5-25-15)28-6-4-19(10-24,18(28)31)11-1-2-11/h3,5,7-9,11H,1-2,4,6H2,(H,29,30)(H,25,26,27)/t19-/m1/s1
InChIKeyGZCKXAWNQNXTLJ-LJQANCHMSA-N
XLogP3.59
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 121374540) is 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid is N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(F)(F)F)c(C(=O)O)cn3)c2)C1=O.
What is the InChIKey of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GZCKXAWNQNXTLJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c21-20(22,23)14-8-16(26-9-13(14)17(29)30)27-15-7-12(3-5-25-15)28-6-4-19(10-24,18(28)31)11-1-2-11/h3,5,7-9,11H,1-2,4,6H2,(H,29,30)(H,25,26,27)/t19-/m1/s1.
What are the key properties of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 431.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 121374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).