1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one

C29H32F4N4O2 — CID 159415370

About 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one

1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one (PubChem CID 159415370) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one
• PubChem CID: 159415370
• Molecular Formula: C29H32F4N4O2
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one
• SMILES: O=C(c1cn(CCN2CCCC2)c2cccnc12)N1CCC(c2cc(CCC(=O)C(F)(F)F)ccc2F)CC1
• InChI: InChI=1S/C29H32F4N4O2/c30-24-7-5-20(6-8-26(38)29(31,32)33)18-22(24)21-9-14-36(15-10-21)28(39)23-19-37(17-16-35-12-1-2-13-35)25-4-3-11-34-27(23)25/h3-5,7,11,18-19,21H,1-2,6,8-10,12-17H2
• InChIKey: LPCDZGUJXLGWOQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one?

The IUPAC name of 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one (CID 159415370) is 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one.

What is the SMILES notation for 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one?

The canonical SMILES for 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one is O=C(c1cn(CCN2CCCC2)c2cccnc12)N1CCC(c2cc(CCC(=O)C(F)(F)F)ccc2F)CC1.

What is the InChIKey of 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one?

The InChIKey is LPCDZGUJXLGWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c30-24-7-5-20(6-8-26(38)29(31,32)33)18-22(24)21-9-14-36(15-10-21)28(39)23-19-37(17-16-35-12-1-2-13-35)25-4-3-11-34-27(23)25/h3-5,7,11,18-19,21H,1-2,6,8-10,12-17H2.

What are the key properties of 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one?

1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one has a molecular weight of 544.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-[4-fluoro-3-[1-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]piperidin-4-yl]phenyl]butan-2-one is sourced from PubChem (CID 159415370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).