(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H14F3N3O2 — CID 122064101

IUPAC(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C#N)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C14H14F3N3O2/c1-7-3-8(2)19-12(9(7)4-18)20-5-10(13(21)22)11(6-20)14(15,16)17/h3,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyPXCKVUDHXBHMIR-GHMZBOCLSA-N
MW313.28 g/mol
LogP2.27
Rot. Bonds2

About (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064101) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064101
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C#N)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C14H14F3N3O2/c1-7-3-8(2)19-12(9(7)4-18)20-5-10(13(21)22)11(6-20)14(15,16)17/h3,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyPXCKVUDHXBHMIR-GHMZBOCLSA-N
XLogP2.27
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064101) is (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)c(C#N)c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PXCKVUDHXBHMIR-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-7-3-8(2)19-12(9(7)4-18)20-5-10(13(21)22)11(6-20)14(15,16)17/h3,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).