(2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide

C20H21ClN4O3 — CID 45165729

IUPAC(2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1
InChIInChI=1S/C20H21ClN4O3/c1-12(26)25-6-2-3-18(25)20(27)24-10-15-8-14-7-13(9-16(21)19(14)28-15)17-11-22-4-5-23-17/h4-5,7,9,11,15,18H,2-3,6,8,10H2,1H3,(H,24,27)/t15?,18-/m0/s1
InChIKeyFKNSLVQOVLJGLC-PKHIMPSTSA-N
MW400.87 g/mol
LogP2.23
Rot. Bonds4

About (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 45165729) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID45165729
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name(2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1
InChIInChI=1S/C20H21ClN4O3/c1-12(26)25-6-2-3-18(25)20(27)24-10-15-8-14-7-13(9-16(21)19(14)28-15)17-11-22-4-5-23-17/h4-5,7,9,11,15,18H,2-3,6,8,10H2,1H3,(H,24,27)/t15?,18-/m0/s1
InChIKeyFKNSLVQOVLJGLC-PKHIMPSTSA-N
XLogP2.23
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide (CID 45165729) is (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1.
What is the InChIKey of (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FKNSLVQOVLJGLC-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12(26)25-6-2-3-18(25)20(27)24-10-15-8-14-7-13(9-16(21)19(14)28-15)17-11-22-4-5-23-17/h4-5,7,9,11,15,18H,2-3,6,8,10H2,1H3,(H,24,27)/t15?,18-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45165729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).