tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride

C57H61ClF6N10O4 — CID 159698709

About tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride

tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride (PubChem CID 159698709) has the molecular formula C57H61ClF6N10O4 and a molecular weight of 1099.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride
• PubChem CID: 159698709
• Molecular Formula: C57H61ClF6N10O4
• Molecular Weight: 1099.62 g/mol
• Exact Mass: 1098.45
• IUPAC Name: tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccn4c(-c5cccc(CC(=O)CCC(F)(F)F)c5)cnc4c3)cn2)CC1.Cl.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCNCC5)c4)ccn23)c1
• InChI: InChI=1S/C31H34F3N5O3.C26H26F3N5O.ClH/c1-30(2,3)42-29(41)37-12-9-25(10-13-37)39-20-24(18-36-39)22-8-14-38-27(19-35-28(38)17-22)23-6-4-5-21(15-23)16-26(40)7-11-31(32,33)34;27-26(28,29)8-4-23(35)13-18-2-1-3-20(12-18)24-16-31-25-14-19(7-11-33(24)25)21-15-32-34(17-21)22-5-9-30-10-6-22;/h4-6,8,14-15,17-20,25H,7,9-13,16H2,1-3H3;1-3,7,11-12,14-17,22,30H,4-6,8-10,13H2;1H
• InChIKey: GHCSUZIXHMELRE-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 145.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.62
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride?

The IUPAC name of tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride (CID 159698709) is tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride.

What is the SMILES notation for tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride?

The canonical SMILES for tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccn4c(-c5cccc(CC(=O)CCC(F)(F)F)c5)cnc4c3)cn2)CC1.Cl.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCNCC5)c4)ccn23)c1.

What is the InChIKey of tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride?

The InChIKey is GHCSUZIXHMELRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3.C26H26F3N5O.ClH/c1-30(2,3)42-29(41)37-12-9-25(10-13-37)39-20-24(18-36-39)22-8-14-38-27(19-35-28(38)17-22)23-6-4-5-21(15-23)16-26(40)7-11-31(32,33)34;27-26(28,29)8-4-23(35)13-18-2-1-3-20(12-18)24-16-31-25-14-19(7-11-33(24)25)21-15-32-34(17-21)22-5-9-30-10-6-22;/h4-6,8,14-15,17-20,25H,7,9-13,16H2,1-3H3;1-3,7,11-12,14-17,22,30H,4-6,8-10,13H2;1H.

What are the key properties of tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride?

tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride has a molecular weight of 1099.62 g/mol, XLogP of 12.56, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[3-[7-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;hydrochloride is sourced from PubChem (CID 159698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).