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

C27H26F2N8O2 — CID 69348273

IUPACN-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESCC(NC(=O)CC1CN(C(=O)c2cccnc2)CCN1c1cc(-n2ccnc2)ncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N8O2/c1-18(19-4-5-22(28)23(29)11-19)34-26(38)12-21-15-35(27(39)20-3-2-6-30-14-20)9-10-37(21)25-13-24(32-16-33-25)36-8-7-31-17-36/h2-8,11,13-14,16-18,21H,9-10,12,15H2,1H3,(H,34,38)
InChIKeyCLFAPTTVOHWKKU-UHFFFAOYSA-N
MW532.56 g/mol
LogP2.93
Rot. Bonds7

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

N-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (PubChem CID 69348273) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
PubChem CID69348273
Molecular FormulaC27H26F2N8O2
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESCC(NC(=O)CC1CN(C(=O)c2cccnc2)CCN1c1cc(-n2ccnc2)ncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N8O2/c1-18(19-4-5-22(28)23(29)11-19)34-26(38)12-21-15-35(27(39)20-3-2-6-30-14-20)9-10-37(21)25-13-24(32-16-33-25)36-8-7-31-17-36/h2-8,11,13-14,16-18,21H,9-10,12,15H2,1H3,(H,34,38)
InChIKeyCLFAPTTVOHWKKU-UHFFFAOYSA-N
XLogP2.93
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(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-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (CID 69348273) is N-[1-(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-[1-(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-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is CC(NC(=O)CC1CN(C(=O)c2cccnc2)CCN1c1cc(-n2ccnc2)ncn1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The InChIKey is CLFAPTTVOHWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c1-18(19-4-5-22(28)23(29)11-19)34-26(38)12-21-15-35(27(39)20-3-2-6-30-14-20)9-10-37(21)25-13-24(32-16-33-25)36-8-7-31-17-36/h2-8,11,13-14,16-18,21H,9-10,12,15H2,1H3,(H,34,38).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
N-[1-(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 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(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 69348273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).