(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C21H26N4O3 — CID 120931348

IUPAC(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2oc(C(C)NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)c(C)c2c1
InChIInChI=1S/C21H26N4O3/c1-12-16-7-15(27-4)5-6-19(16)28-20(12)13(2)24-21(26)18-10-22-9-17(18)14-8-23-25(3)11-14/h5-8,11,13,17-18,22H,9-10H2,1-4H3,(H,24,26)/t13?,17-,18+/m1/s1
InChIKeyOXECDMLNROWXAB-YMSDKTMASA-N
MW382.46 g/mol
LogP2.66
Rot. Bonds5

About (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120931348) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120931348
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2oc(C(C)NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)c(C)c2c1
InChIInChI=1S/C21H26N4O3/c1-12-16-7-15(27-4)5-6-19(16)28-20(12)13(2)24-21(26)18-10-22-9-17(18)14-8-23-25(3)11-14/h5-8,11,13,17-18,22H,9-10H2,1-4H3,(H,24,26)/t13?,17-,18+/m1/s1
InChIKeyOXECDMLNROWXAB-YMSDKTMASA-N
XLogP2.66
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120931348) is (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccc2oc(C(C)NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)c(C)c2c1.
What is the InChIKey of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is OXECDMLNROWXAB-YMSDKTMASA-N. The full InChI is InChI=1S/C21H26N4O3/c1-12-16-7-15(27-4)5-6-19(16)28-20(12)13(2)24-21(26)18-10-22-9-17(18)14-8-23-25(3)11-14/h5-8,11,13,17-18,22H,9-10H2,1-4H3,(H,24,26)/t13?,17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120931348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).