N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide

C27H26F2N8O2 — CID 69348275

IUPACN-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESO=C(CC1CN(C(=O)c2cccnc2)CCN1c1cc(-n2ccnc2)ncn1)NCCc1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N8O2/c28-22-4-3-19(12-23(22)29)5-7-32-26(38)13-21-16-35(27(39)20-2-1-6-30-15-20)10-11-37(21)25-14-24(33-17-34-25)36-9-8-31-18-36/h1-4,6,8-9,12,14-15,17-18,21H,5,7,10-11,13,16H2,(H,32,38)
InChIKeyQVIQSQDHUKWKJT-UHFFFAOYSA-N
MW532.56 g/mol
LogP2.42
Rot. Bonds8

About N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide

N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (PubChem CID 69348275) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
PubChem CID69348275
Molecular FormulaC27H26F2N8O2
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC NameN-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESO=C(CC1CN(C(=O)c2cccnc2)CCN1c1cc(-n2ccnc2)ncn1)NCCc1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N8O2/c28-22-4-3-19(12-23(22)29)5-7-32-26(38)13-21-16-35(27(39)20-2-1-6-30-15-20)10-11-37(21)25-14-24(33-17-34-25)36-9-8-31-18-36/h1-4,6,8-9,12,14-15,17-18,21H,5,7,10-11,13,16H2,(H,32,38)
InChIKeyQVIQSQDHUKWKJT-UHFFFAOYSA-N
XLogP2.42
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (CID 69348275) is N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is O=C(CC1CN(C(=O)c2cccnc2)CCN1c1cc(-n2ccnc2)ncn1)NCCc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The InChIKey is QVIQSQDHUKWKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c28-22-4-3-19(12-23(22)29)5-7-32-26(38)13-21-16-35(27(39)20-2-1-6-30-15-20)10-11-37(21)25-14-24(33-17-34-25)36-9-8-31-18-36/h1-4,6,8-9,12,14-15,17-18,21H,5,7,10-11,13,16H2,(H,32,38).
What are the key properties of N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide has a molecular weight of 532.56 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 69348275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).