N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid

C30H30F4N6O3 — CID 134279122

IUPACN-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29FN6O.C2HF3O2/c1-19(36)31-11-14-34-17-22(15-32-34)20-5-7-23(8-6-20)33-12-9-21(10-13-33)28-27-24(3-2-4-25(27)29)26-16-30-18-35(26)28;3-2(4,5)1(6)7/h2-8,15-18,21,28H,9-14H2,1H3,(H,31,36);(H,6,7)
InChIKeySMAPNUNGSAITKN-UHFFFAOYSA-N
MW598.60 g/mol
LogP5.14
Rot. Bonds6

About N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 134279122) has the molecular formula C30H30F4N6O3 and a molecular weight of 598.60 g/mol. Its IUPAC name is N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID134279122
Molecular FormulaC30H30F4N6O3
Molecular Weight598.60 g/mol
Exact Mass598.23
IUPAC NameN-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29FN6O.C2HF3O2/c1-19(36)31-11-14-34-17-22(15-32-34)20-5-7-23(8-6-20)33-12-9-21(10-13-33)28-27-24(3-2-4-25(27)29)26-16-30-18-35(26)28;3-2(4,5)1(6)7/h2-8,15-18,21,28H,9-14H2,1H3,(H,31,36);(H,6,7)
InChIKeySMAPNUNGSAITKN-UHFFFAOYSA-N
XLogP5.14
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 134279122) is N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SMAPNUNGSAITKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O.C2HF3O2/c1-19(36)31-11-14-34-17-22(15-32-34)20-5-7-23(8-6-20)33-12-9-21(10-13-33)28-27-24(3-2-4-25(27)29)26-16-30-18-35(26)28;3-2(4,5)1(6)7/h2-8,15-18,21,28H,9-14H2,1H3,(H,31,36);(H,6,7).
What are the key properties of N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).