N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C20H25FN4O3 — CID 44560265

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2c(c1)CCO2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H25FN4O3/c1-20(2,24-10-18(26)25-11-15(21)8-16(25)9-22)12-23-19(27)14-3-4-17-13(7-14)5-6-28-17/h3-4,7,15-16,24H,5-6,8,10-12H2,1-2H3,(H,23,27)/t15-,16-/m0/s1
InChIKeyGQVZTDRMUNZQJM-HOTGVXAUSA-N
MW388.44 g/mol
LogP1.18
Rot. Bonds6

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 44560265) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID44560265
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2c(c1)CCO2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H25FN4O3/c1-20(2,24-10-18(26)25-11-15(21)8-16(25)9-22)12-23-19(27)14-3-4-17-13(7-14)5-6-28-17/h3-4,7,15-16,24H,5-6,8,10-12H2,1-2H3,(H,23,27)/t15-,16-/m0/s1
InChIKeyGQVZTDRMUNZQJM-HOTGVXAUSA-N
XLogP1.18
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 44560265) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide is CC(C)(CNC(=O)c1ccc2c(c1)CCO2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is GQVZTDRMUNZQJM-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-20(2,24-10-18(26)25-11-15(21)8-16(25)9-22)12-23-19(27)14-3-4-17-13(7-14)5-6-28-17/h3-4,7,15-16,24H,5-6,8,10-12H2,1-2H3,(H,23,27)/t15-,16-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 44560265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).