2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide

C25H24Cl2F2N4O — CID 20596533

IUPAC2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
SMILESNC(=O)C(c1cc(CN2CCCNCC2)cc(-c2ccc(F)cc2F)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H24Cl2F2N4O/c26-18-3-1-4-19(27)23(18)24(25(30)34)22-12-15(14-33-9-2-7-31-8-10-33)11-21(32-22)17-6-5-16(28)13-20(17)29/h1,3-6,11-13,24,31H,2,7-10,14H2,(H2,30,34)
InChIKeyMWNNHPNGHCJFDR-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.75
Rot. Bonds6

About 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide

2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide (PubChem CID 20596533) has the molecular formula C25H24Cl2F2N4O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
PubChem CID20596533
Molecular FormulaC25H24Cl2F2N4O
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
SMILESNC(=O)C(c1cc(CN2CCCNCC2)cc(-c2ccc(F)cc2F)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H24Cl2F2N4O/c26-18-3-1-4-19(27)23(18)24(25(30)34)22-12-15(14-33-9-2-7-31-8-10-33)11-21(32-22)17-6-5-16(28)13-20(17)29/h1,3-6,11-13,24,31H,2,7-10,14H2,(H2,30,34)
InChIKeyMWNNHPNGHCJFDR-UHFFFAOYSA-N
XLogP4.75
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide (CID 20596533) is 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide is NC(=O)C(c1cc(CN2CCCNCC2)cc(-c2ccc(F)cc2F)n1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
The InChIKey is MWNNHPNGHCJFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O/c26-18-3-1-4-19(27)23(18)24(25(30)34)22-12-15(14-33-9-2-7-31-8-10-33)11-21(32-22)17-6-5-16(28)13-20(17)29/h1,3-6,11-13,24,31H,2,7-10,14H2,(H2,30,34).
What are the key properties of 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide has a molecular weight of 505.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 20596533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).