(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid

C16H17F3N2O3S — CID 120978830

IUPAC(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CSc2ccc(C(F)(F)F)cn2)C[C@@H]1C1CC1
InChIInChI=1S/C16H17F3N2O3S/c17-16(18,19)10-3-4-13(20-5-10)25-8-14(22)21-6-11(9-1-2-9)12(7-21)15(23)24/h3-5,9,11-12H,1-2,6-8H2,(H,23,24)/t11-,12+/m1/s1
InChIKeyKJINRUWZIMBLGP-NEPJUHHUSA-N
MW374.38 g/mol
LogP2.76
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978830) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978830
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CSc2ccc(C(F)(F)F)cn2)C[C@@H]1C1CC1
InChIInChI=1S/C16H17F3N2O3S/c17-16(18,19)10-3-4-13(20-5-10)25-8-14(22)21-6-11(9-1-2-9)12(7-21)15(23)24/h3-5,9,11-12H,1-2,6-8H2,(H,23,24)/t11-,12+/m1/s1
InChIKeyKJINRUWZIMBLGP-NEPJUHHUSA-N
XLogP2.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-[4-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978452
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 78796902
1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 134028786
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979605
(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 120978490
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
N-(4-hydroxycyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78794481
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55677503
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55574752
1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 31889040
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 120978830) is (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CSc2ccc(C(F)(F)F)cn2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KJINRUWZIMBLGP-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c17-16(18,19)10-3-4-13(20-5-10)25-8-14(22)21-6-11(9-1-2-9)12(7-21)15(23)24/h3-5,9,11-12H,1-2,6-8H2,(H,23,24)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 374.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).