N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide

C19H14ClN5O3 — CID 172865751

IUPACN-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cccc2cc(CNC(=O)c3cc(-c4ccnc(Cl)n4)c[nH]3)oc12
InChIInChI=1S/C19H14ClN5O3/c20-19-22-5-4-14(25-19)11-7-15(23-8-11)18(27)24-9-12-6-10-2-1-3-13(17(21)26)16(10)28-12/h1-8,23H,9H2,(H2,21,26)(H,24,27)
InChIKeyZYTKAECSFPQCGN-UHFFFAOYSA-N
MW395.81 g/mol
LogP2.90
Rot. Bonds5

About N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide

N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 172865751) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID172865751
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC NameN-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cccc2cc(CNC(=O)c3cc(-c4ccnc(Cl)n4)c[nH]3)oc12
InChIInChI=1S/C19H14ClN5O3/c20-19-22-5-4-14(25-19)11-7-15(23-8-11)18(27)24-9-12-6-10-2-1-3-13(17(21)26)16(10)28-12/h1-8,23H,9H2,(H2,21,26)(H,24,27)
InChIKeyZYTKAECSFPQCGN-UHFFFAOYSA-N
XLogP2.90
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 172865751) is N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide is NC(=O)c1cccc2cc(CNC(=O)c3cc(-c4ccnc(Cl)n4)c[nH]3)oc12.
What is the InChIKey of N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is ZYTKAECSFPQCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c20-19-22-5-4-14(25-19)11-7-15(23-8-11)18(27)24-9-12-6-10-2-1-3-13(17(21)26)16(10)28-12/h1-8,23H,9H2,(H2,21,26)(H,24,27).
What are the key properties of N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 395.81 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-carbamoyl-1-benzofuran-2-yl)methyl]-4-(2-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 172865751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).