(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H11ClF3N3O2 — CID 122063762

IUPAC(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1C#N
InChIInChI=1S/C13H11ClF3N3O2/c1-6-7(2-18)11(19-3-10(6)14)20-4-8(12(21)22)9(5-20)13(15,16)17/h3,8-9H,4-5H2,1H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyPMGYOPBQRFKRSY-RKDXNWHRSA-N
MW333.70 g/mol
LogP2.61
Rot. Bonds2

About (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063762) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063762
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1C#N
InChIInChI=1S/C13H11ClF3N3O2/c1-6-7(2-18)11(19-3-10(6)14)20-4-8(12(21)22)9(5-20)13(15,16)17/h3,8-9H,4-5H2,1H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyPMGYOPBQRFKRSY-RKDXNWHRSA-N
XLogP2.61
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063762) is (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1c(Cl)cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1C#N.
What is the InChIKey of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMGYOPBQRFKRSY-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-6-7(2-18)11(19-3-10(6)14)20-4-8(12(21)22)9(5-20)13(15,16)17/h3,8-9H,4-5H2,1H3,(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.70 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).