1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid

C52H56F5N9O5 — CID 158858481

IUPAC1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C(F)F)c4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(N)nc2)CC1.O=C(O)Cc1ccc(-c2ccnc(C(F)F)c2)cc1.[2H]CF
InChIInChI=1S/C26H26F2N4O2.C14H11F2NO2.C11H16N4O.CH3F/c1-18(33)31-10-12-32(13-11-31)23-7-6-22(30-17-23)16-24(34)14-19-2-4-20(5-3-19)21-8-9-29-25(15-21)26(27)28;15-14(16)12-8-11(5-6-17-12)10-3-1-9(2-4-10)7-13(18)19;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12)13-8-10;1-2/h2-9,15,17,26H,10-14,16H2,1H3;1-6,8,14H,7H2,(H,18,19);2-3,8H,4-7H2,1H3,(H2,12,13);1H3/i;;;1D
InChIKeyJAIZHVKZLXDPNR-PBJKEDEQSA-N
MW983.07 g/mol
LogP8.34
Rot. Bonds12

About 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid

1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid (PubChem CID 158858481) has the molecular formula C52H56F5N9O5 and a molecular weight of 983.07 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid
PubChem CID158858481
Molecular FormulaC52H56F5N9O5
Molecular Weight983.07 g/mol
Exact Mass982.44
IUPAC Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C(F)F)c4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(N)nc2)CC1.O=C(O)Cc1ccc(-c2ccnc(C(F)F)c2)cc1.[2H]CF
InChIInChI=1S/C26H26F2N4O2.C14H11F2NO2.C11H16N4O.CH3F/c1-18(33)31-10-12-32(13-11-31)23-7-6-22(30-17-23)16-24(34)14-19-2-4-20(5-3-19)21-8-9-29-25(15-21)26(27)28;15-14(16)12-8-11(5-6-17-12)10-3-1-9(2-4-10)7-13(18)19;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12)13-8-10;1-2/h2-9,15,17,26H,10-14,16H2,1H3;1-6,8,14H,7H2,(H,18,19);2-3,8H,4-7H2,1H3,(H2,12,13);1H3/i;;;1D
InChIKeyJAIZHVKZLXDPNR-PBJKEDEQSA-N
XLogP8.34
TPSA179.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.07
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid?
The IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid (CID 158858481) is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid.
What is the SMILES notation for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid?
The canonical SMILES for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid is CC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C(F)F)c4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(N)nc2)CC1.O=C(O)Cc1ccc(-c2ccnc(C(F)F)c2)cc1.[2H]CF.
What is the InChIKey of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid?
The InChIKey is JAIZHVKZLXDPNR-PBJKEDEQSA-N. The full InChI is InChI=1S/C26H26F2N4O2.C14H11F2NO2.C11H16N4O.CH3F/c1-18(33)31-10-12-32(13-11-31)23-7-6-22(30-17-23)16-24(34)14-19-2-4-20(5-3-19)21-8-9-29-25(15-21)26(27)28;15-14(16)12-8-11(5-6-17-12)10-3-1-9(2-4-10)7-13(18)19;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12)13-8-10;1-2/h2-9,15,17,26H,10-14,16H2,1H3;1-6,8,14H,7H2,(H,18,19);2-3,8H,4-7H2,1H3,(H2,12,13);1H3/i;;;1D.
What are the key properties of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid?
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid has a molecular weight of 983.07 g/mol, XLogP of 8.34, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 158858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).