3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one

C29H21F6N5O3 — CID 174173826

About 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one

3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 174173826) has the molecular formula C29H21F6N5O3 and a molecular weight of 601.51 g/mol. Its IUPAC name is 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one
• PubChem CID: 174173826
• Molecular Formula: C29H21F6N5O3
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.15
• IUPAC Name: 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one
• SMILES: O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ccnc3nc(-c4c[nH]c5ccc(C(F)(F)F)cc5c4=O)[nH]c23)CC1
• InChI: InChI=1S/C29H21F6N5O3/c30-28(31,32)17-3-6-22-20(13-17)24(41)21(14-37-22)25-38-23-19(7-10-36-26(23)39-25)15-8-11-40(12-9-15)27(42)16-1-4-18(5-2-16)43-29(33,34)35/h1-7,10,13-15H,8-9,11-12H2,(H,37,41)(H,36,38,39)
• InChIKey: RSUYELMBKCJHLZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one?

The IUPAC name of 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one (CID 174173826) is 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one.

What is the SMILES notation for 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one?

The canonical SMILES for 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ccnc3nc(-c4c[nH]c5ccc(C(F)(F)F)cc5c4=O)[nH]c23)CC1.

What is the InChIKey of 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one?

The InChIKey is RSUYELMBKCJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N5O3/c30-28(31,32)17-3-6-22-20(13-17)24(41)21(14-37-22)25-38-23-19(7-10-36-26(23)39-25)15-8-11-40(12-9-15)27(42)16-1-4-18(5-2-16)43-29(33,34)35/h1-7,10,13-15H,8-9,11-12H2,(H,37,41)(H,36,38,39).

What are the key properties of 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one?

3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 601.51 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 174173826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).