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

C26H24FN5O3 — CID 52917631

IUPACN-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccccc12
InChIInChI=1S/C26H24FN5O3/c1-17-19-6-2-5-9-22(19)35-24(17)25(33)29-18-10-11-23(28-16-18)31-12-14-32(15-13-31)26(34)30-21-8-4-3-7-20(21)27/h2-11,16H,12-15H2,1H3,(H,29,33)(H,30,34)
InChIKeyXJPAKVKJNBGZAD-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.88
Rot. Bonds4

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

N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 52917631) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID52917631
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC NameN-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccccc12
InChIInChI=1S/C26H24FN5O3/c1-17-19-6-2-5-9-22(19)35-24(17)25(33)29-18-10-11-23(28-16-18)31-12-14-32(15-13-31)26(34)30-21-8-4-3-7-20(21)27/h2-11,16H,12-15H2,1H3,(H,29,33)(H,30,34)
InChIKeyXJPAKVKJNBGZAD-UHFFFAOYSA-N
XLogP4.88
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.88
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-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (CID 52917631) is N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccccc12.
What is the InChIKey of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is XJPAKVKJNBGZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-17-19-6-2-5-9-22(19)35-24(17)25(33)29-18-10-11-23(28-16-18)31-12-14-32(15-13-31)26(34)30-21-8-4-3-7-20(21)27/h2-11,16H,12-15H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 4.88, 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-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 52917631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).