N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide

C27H26FN5O4 — CID 52917491

IUPACN-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)c(C)c2c1
InChIInChI=1S/C27H26FN5O4/c1-17-20-15-19(36-2)8-9-23(20)37-25(17)26(34)30-18-7-10-24(29-16-18)32-11-13-33(14-12-32)27(35)31-22-6-4-3-5-21(22)28/h3-10,15-16H,11-14H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyUVLGNYZXPBZDNZ-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.89
Rot. Bonds5

About N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide

N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 52917491) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID52917491
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC NameN-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)c(C)c2c1
InChIInChI=1S/C27H26FN5O4/c1-17-20-15-19(36-2)8-9-23(20)37-25(17)26(34)30-18-7-10-24(29-16-18)32-11-13-33(14-12-32)27(35)31-22-6-4-3-5-21(22)28/h3-10,15-16H,11-14H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyUVLGNYZXPBZDNZ-UHFFFAOYSA-N
XLogP4.89
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (CID 52917491) is N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is COc1ccc2oc(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)c(C)c2c1.
What is the InChIKey of N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is UVLGNYZXPBZDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-17-20-15-19(36-2)8-9-23(20)37-25(17)26(34)30-18-7-10-24(29-16-18)32-11-13-33(14-12-32)27(35)31-22-6-4-3-5-21(22)28/h3-10,15-16H,11-14H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 52917491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).