N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide

C28H28FN5O3 — CID 52917634

IUPACN-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)oc2c1C
InChIInChI=1S/C28H28FN5O3/c1-17-8-10-21-19(3)26(37-25(21)18(17)2)27(35)31-20-9-11-24(30-16-20)33-12-14-34(15-13-33)28(36)32-23-7-5-4-6-22(23)29/h4-11,16H,12-15H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyCLPGJNTWNISGJM-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.50
Rot. Bonds4

About N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide

N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 52917634) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID52917634
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)oc2c1C
InChIInChI=1S/C28H28FN5O3/c1-17-8-10-21-19(3)26(37-25(21)18(17)2)27(35)31-20-9-11-24(30-16-20)33-12-14-34(15-13-33)28(36)32-23-7-5-4-6-22(23)29/h4-11,16H,12-15H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyCLPGJNTWNISGJM-UHFFFAOYSA-N
XLogP5.50
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (CID 52917634) is N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is Cc1ccc2c(C)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)oc2c1C.
What is the InChIKey of N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is CLPGJNTWNISGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-17-8-10-21-19(3)26(37-25(21)18(17)2)27(35)31-20-9-11-24(30-16-20)33-12-14-34(15-13-33)28(36)32-23-7-5-4-6-22(23)29/h4-11,16H,12-15H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 52917634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).