(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C17H17F4N5O4 — CID 118007943

IUPAC(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1[C@@H](F)CCN1C(=O)O
InChIInChI=1S/C17H17F4N5O4/c1-30-15-9(6-23-14(27)13-11(18)4-5-25(13)16(28)29)8-26(24-15)10-2-3-12(22-7-10)17(19,20)21/h2-3,7-8,11,13H,4-6H2,1H3,(H,23,27)(H,28,29)/t11-,13-/m0/s1
InChIKeyLVJBEJFWNOWMIG-AAEUAGOBSA-N
MW431.35 g/mol
LogP2.00
Rot. Bonds5

About (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118007943) has the molecular formula C17H17F4N5O4 and a molecular weight of 431.35 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118007943
Molecular FormulaC17H17F4N5O4
Molecular Weight431.35 g/mol
Exact Mass431.12
IUPAC Name(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1[C@@H](F)CCN1C(=O)O
InChIInChI=1S/C17H17F4N5O4/c1-30-15-9(6-23-14(27)13-11(18)4-5-25(13)16(28)29)8-26(24-15)10-2-3-12(22-7-10)17(19,20)21/h2-3,7-8,11,13H,4-6H2,1H3,(H,23,27)(H,28,29)/t11-,13-/m0/s1
InChIKeyLVJBEJFWNOWMIG-AAEUAGOBSA-N
XLogP2.00
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 118007943) is (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1[C@@H](F)CCN1C(=O)O.
What is the InChIKey of (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is LVJBEJFWNOWMIG-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H17F4N5O4/c1-30-15-9(6-23-14(27)13-11(18)4-5-25(13)16(28)29)8-26(24-15)10-2-3-12(22-7-10)17(19,20)21/h2-3,7-8,11,13H,4-6H2,1H3,(H,23,27)(H,28,29)/t11-,13-/m0/s1.
What are the key properties of (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 431.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118007943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).