(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide

C19H21F3N4O3 — CID 158139915

IUPAC(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CCc2ccc(NCC(F)(F)F)c(=O)n21
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)10-24-14-6-4-13-5-7-15(26(13)18(14)29)17(28)25-12(9-23)8-11-2-1-3-16(11)27/h4,6,11-12,15,24H,1-3,5,7-8,10H2,(H,25,28)/t11-,12-,15-/m0/s1
InChIKeyFTURLFRSADVKIW-HUBLWGQQSA-N
MW410.40 g/mol
LogP2.08
Rot. Bonds6

About (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 158139915) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID158139915
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CCc2ccc(NCC(F)(F)F)c(=O)n21
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)10-24-14-6-4-13-5-7-15(26(13)18(14)29)17(28)25-12(9-23)8-11-2-1-3-16(11)27/h4,6,11-12,15,24H,1-3,5,7-8,10H2,(H,25,28)/t11-,12-,15-/m0/s1
InChIKeyFTURLFRSADVKIW-HUBLWGQQSA-N
XLogP2.08
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide (CID 158139915) is (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide is N#C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CCc2ccc(NCC(F)(F)F)c(=O)n21.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is FTURLFRSADVKIW-HUBLWGQQSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)10-24-14-6-4-13-5-7-15(26(13)18(14)29)17(28)25-12(9-23)8-11-2-1-3-16(11)27/h4,6,11-12,15,24H,1-3,5,7-8,10H2,(H,25,28)/t11-,12-,15-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 158139915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).