[3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C30H37F3N4O3 — CID 159258768

About [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 159258768) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 159258768
• Molecular Formula: C30H37F3N4O3
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.28
• IUPAC Name: [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: COc1cc(C(=O)N2CCC(N3CCOCC3)CC2)ccc1Cc1cc(NC(C)C)c2c(n1)CC=C2C(F)(F)F
• InChI: InChI=1S/C30H37F3N4O3/c1-19(2)34-26-18-22(35-25-7-6-24(28(25)26)30(31,32)33)16-20-4-5-21(17-27(20)39-3)29(38)37-10-8-23(9-11-37)36-12-14-40-15-13-36/h4-6,17-19,23H,7-16H2,1-3H3,(H,34,35)
• InChIKey: KWFWHWMOPUUHCW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 159258768) is [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCOCC3)CC2)ccc1Cc1cc(NC(C)C)c2c(n1)CC=C2C(F)(F)F.

What is the InChIKey of [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is KWFWHWMOPUUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c1-19(2)34-26-18-22(35-25-7-6-24(28(25)26)30(31,32)33)16-20-4-5-21(17-27(20)39-3)29(38)37-10-8-23(9-11-37)36-12-14-40-15-13-36/h4-6,17-19,23H,7-16H2,1-3H3,(H,34,35).

What are the key properties of [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 558.65 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 159258768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).