trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide

C20H25F2N3O3 — CID 167817874

IUPACtrans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@]1(F)C(=O)NCC1(F)CCN(C(=O)c2cc(=O)[nH]c3c2CCCC3)C1
InChIInChI=1S/C20H25F2N3O3/c1-12-9-20(12,22)18(28)23-10-19(21)6-7-25(11-19)17(27)14-8-16(26)24-15-5-3-2-4-13(14)15/h8,12H,2-7,9-11H2,1H3,(H,23,28)(H,24,26)/t12-,19?,20+/m1/s1
InChIKeyRQDWYJVMESNOQE-UTMDMGFZSA-N
MW393.43 g/mol
LogP1.67
Rot. Bonds4

About trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 167817874) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide
PubChem CID167817874
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Nametrans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@]1(F)C(=O)NCC1(F)CCN(C(=O)c2cc(=O)[nH]c3c2CCCC3)C1
InChIInChI=1S/C20H25F2N3O3/c1-12-9-20(12,22)18(28)23-10-19(21)6-7-25(11-19)17(27)14-8-16(26)24-15-5-3-2-4-13(14)15/h8,12H,2-7,9-11H2,1H3,(H,23,28)(H,24,26)/t12-,19?,20+/m1/s1
InChIKeyRQDWYJVMESNOQE-UTMDMGFZSA-N
XLogP1.67
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide (CID 167817874) is trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@@]1(F)C(=O)NCC1(F)CCN(C(=O)c2cc(=O)[nH]c3c2CCCC3)C1.
What is the InChIKey of trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is RQDWYJVMESNOQE-UTMDMGFZSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-12-9-20(12,22)18(28)23-10-19(21)6-7-25(11-19)17(27)14-8-16(26)24-15-5-3-2-4-13(14)15/h8,12H,2-7,9-11H2,1H3,(H,23,28)(H,24,26)/t12-,19?,20+/m1/s1.
What are the key properties of trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide?
trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-fluoro-N-[[3-fluoro-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-4-carbonyl)pyrrolidin-3-yl]methyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 167817874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).