(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H19F3N4O2 — CID 122064050

IUPAC(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3ccccc3nc2N2CCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)12-10-25(9-11(12)17(26)27)16-15(24-7-3-4-8-24)22-13-5-1-2-6-14(13)23-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,26,27)/t11-,12-/m1/s1
InChIKeyMDPNREKQBHIEBR-VXGBXAGGSA-N
MW380.37 g/mol
LogP2.93
Rot. Bonds3

About (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064050) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064050
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3ccccc3nc2N2CCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)12-10-25(9-11(12)17(26)27)16-15(24-7-3-4-8-24)22-13-5-1-2-6-14(13)23-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,26,27)/t11-,12-/m1/s1
InChIKeyMDPNREKQBHIEBR-VXGBXAGGSA-N
XLogP2.93
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064048
1-(3-pyrrolidin-1-ylquinoxalin-2-yl)azetidine-3-carboxylic acid
CID 122064611
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960
(3S,4S)-4-(trifluoromethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122063828
(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063587
(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
CID 120949116
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951720

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064050) is (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nc3ccccc3nc2N2CCCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MDPNREKQBHIEBR-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)12-10-25(9-11(12)17(26)27)16-15(24-7-3-4-8-24)22-13-5-1-2-6-14(13)23-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,26,27)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).