6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C30H29F4N5O3 — CID 134279126

IUPAC6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@@H]5CCOC5)c4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28FN5O.C2HF3O2/c29-25-3-1-2-24-26-15-30-18-33(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/h1-7,14-16,18,20,23,28H,8-13,17H2;(H,6,7)/t23-,28?;/m1./s1
InChIKeyVBIONBVLFQIJAG-MKDYZHLSSA-N
MW583.59 g/mol
LogP5.97
Rot. Bonds4

About 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279126) has the molecular formula C30H29F4N5O3 and a molecular weight of 583.59 g/mol. Its IUPAC name is 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279126
Molecular FormulaC30H29F4N5O3
Molecular Weight583.59 g/mol
Exact Mass583.22
IUPAC Name6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@@H]5CCOC5)c4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28FN5O.C2HF3O2/c29-25-3-1-2-24-26-15-30-18-33(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/h1-7,14-16,18,20,23,28H,8-13,17H2;(H,6,7)/t23-,28?;/m1./s1
InChIKeyVBIONBVLFQIJAG-MKDYZHLSSA-N
XLogP5.97
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279126) is 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@@H]5CCOC5)c4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is VBIONBVLFQIJAG-MKDYZHLSSA-N. The full InChI is InChI=1S/C28H28FN5O.C2HF3O2/c29-25-3-1-2-24-26-15-30-18-33(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/h1-7,14-16,18,20,23,28H,8-13,17H2;(H,6,7)/t23-,28?;/m1./s1.
What are the key properties of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 583.59 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).