(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide

C15H19F3N4O3 — CID 72938380

IUPAC(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CC(F)(F)F)CN1C(=O)c1cc[nH]c1
InChIInChI=1S/C15H19F3N4O3/c1-2-20-13(24)11-5-10(21-12(23)6-15(16,17)18)8-22(11)14(25)9-3-4-19-7-9/h3-4,7,10-11,19H,2,5-6,8H2,1H3,(H,20,24)(H,21,23)/t10-,11-/m0/s1
InChIKeyIHJJSCHGNYAXFG-QWRGUYRKSA-N
MW360.34 g/mol
LogP0.80
Rot. Bonds5

About (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72938380) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide
PubChem CID72938380
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CC(F)(F)F)CN1C(=O)c1cc[nH]c1
InChIInChI=1S/C15H19F3N4O3/c1-2-20-13(24)11-5-10(21-12(23)6-15(16,17)18)8-22(11)14(25)9-3-4-19-7-9/h3-4,7,10-11,19H,2,5-6,8H2,1H3,(H,20,24)(H,21,23)/t10-,11-/m0/s1
InChIKeyIHJJSCHGNYAXFG-QWRGUYRKSA-N
XLogP0.80
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide (CID 72938380) is (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CC(F)(F)F)CN1C(=O)c1cc[nH]c1.
What is the InChIKey of (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is IHJJSCHGNYAXFG-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c1-2-20-13(24)11-5-10(21-12(23)6-15(16,17)18)8-22(11)14(25)9-3-4-19-7-9/h3-4,7,10-11,19H,2,5-6,8H2,1H3,(H,20,24)(H,21,23)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 360.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72938380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).