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

C18H24F3N5O3 — CID 166840113

IUPAC(3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCN[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCc2ccc(NCC(F)(F)F)c(=O)n21
InChIInChI=1S/C18H24F3N5O3/c1-22-14(8-10-6-7-23-15(10)27)25-16(28)13-5-3-11-2-4-12(17(29)26(11)13)24-9-18(19,20)21/h2,4,10,13-14,22,24H,3,5-9H2,1H3,(H,23,27)(H,25,28)/t10-,13-,14-/m0/s1
InChIKeyKGOTVDBZWBNLHT-BPNCWPANSA-N
MW415.42 g/mol
LogP0.50
Rot. Bonds7

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

(3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 166840113) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID166840113
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name(3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCN[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCc2ccc(NCC(F)(F)F)c(=O)n21
InChIInChI=1S/C18H24F3N5O3/c1-22-14(8-10-6-7-23-15(10)27)25-16(28)13-5-3-11-2-4-12(17(29)26(11)13)24-9-18(19,20)21/h2,4,10,13-14,22,24H,3,5-9H2,1H3,(H,23,27)(H,25,28)/t10-,13-,14-/m0/s1
InChIKeyKGOTVDBZWBNLHT-BPNCWPANSA-N
XLogP0.50
TPSA104.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide (CID 166840113) is (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]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-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide is CN[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCc2ccc(NCC(F)(F)F)c(=O)n21.
What is the InChIKey of (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is KGOTVDBZWBNLHT-BPNCWPANSA-N. The full InChI is InChI=1S/C18H24F3N5O3/c1-22-14(8-10-6-7-23-15(10)27)25-16(28)13-5-3-11-2-4-12(17(29)26(11)13)24-9-18(19,20)21/h2,4,10,13-14,22,24H,3,5-9H2,1H3,(H,23,27)(H,25,28)/t10-,13-,14-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide?
(3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(methylamino)-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 166840113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).