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

C20H24N4O2 — CID 120926133

IUPAC(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1c(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)oc2ccccc12
InChIInChI=1S/C20H24N4O2/c1-12-15-6-4-5-7-18(15)26-19(12)13(2)23-20(25)17-10-21-9-16(17)14-8-22-24(3)11-14/h4-8,11,13,16-17,21H,9-10H2,1-3H3,(H,23,25)/t13?,16-,17+/m1/s1
InChIKeyMRVMGFQEPUHKJP-IIZJFRANSA-N
MW352.44 g/mol
LogP2.66
Rot. Bonds4

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

(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120926133) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120926133
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1c(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)oc2ccccc12
InChIInChI=1S/C20H24N4O2/c1-12-15-6-4-5-7-18(15)26-19(12)13(2)23-20(25)17-10-21-9-16(17)14-8-22-24(3)11-14/h4-8,11,13,16-17,21H,9-10H2,1-3H3,(H,23,25)/t13?,16-,17+/m1/s1
InChIKeyMRVMGFQEPUHKJP-IIZJFRANSA-N
XLogP2.66
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120926133) is (3R,4S)-N-[1-(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-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1c(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)oc2ccccc12.
What is the InChIKey of (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is MRVMGFQEPUHKJP-IIZJFRANSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12-15-6-4-5-7-18(15)26-19(12)13(2)23-20(25)17-10-21-9-16(17)14-8-22-24(3)11-14/h4-8,11,13,16-17,21H,9-10H2,1-3H3,(H,23,25)/t13?,16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120926133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).