N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid

C60H66F5N11O4 — CID 158923965

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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid (PubChem CID 158923965) has the molecular formula C60H66F5N11O4 and a molecular weight of 1100.25 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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 158923965
• Molecular Formula: C60H66F5N11O4
• Molecular Weight: 1100.25 g/mol
• Exact Mass: 1099.52
• IUPAC Name: N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid
• SMILES: C.C.CC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@H]5CCOC5)c4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29FN6O.C28H28FN5O.C2HF3O2.2CH4/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;29-25-3-1-2-24-26-15-30-18-33(26)28(27(24)25)20-8-11-32(12-9-20)22-6-4-19(5-7-22)21-14-31-34(16-21)23-10-13-35-17-23;3-2(4,5)1(6)7;;/h2-8,15-18,21,28H,9-14H2,1H3,(H,31,36);1-7,14-16,18,20,23,28H,8-13,17H2;(H,6,7);2*1H4/t;23-,28?;;;/m.0.../s1
• InChIKey: AUVGPSPJMWQXPN-FNBGHXDASA-N
• XLogP: 11.75
• TPSA: 153.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.25
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid (CID 158923965) 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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid is C.C.CC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@H]5CCOC5)c4)cc3)CC1)n1cncc1-2.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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid?

The InChIKey is AUVGPSPJMWQXPN-FNBGHXDASA-N. The full InChI is InChI=1S/C28H29FN6O.C28H28FN5O.C2HF3O2.2CH4/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;29-25-3-1-2-24-26-15-30-18-33(26)28(27(24)25)20-8-11-32(12-9-20)22-6-4-19(5-7-22)21-14-31-34(16-21)23-10-13-35-17-23;3-2(4,5)1(6)7;;/h2-8,15-18,21,28H,9-14H2,1H3,(H,31,36);1-7,14-16,18,20,23,28H,8-13,17H2;(H,6,7);2*1H4/t;23-,28?;;;/m.0.../s1.

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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1100.25 g/mol, XLogP of 11.75, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158923965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).