US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide

C27H28F3N5O3 — CID 118977826

About US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide

US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide (PubChem CID 118977826) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide
• PubChem CID: 118977826
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: CC(C)C(=O)N1CCC(CC1)C2=CN(C3=NC=C(C(=C23)C(F)(F)F)NC(=O)C4=CC(=CC(=C4)C#N)OC)C
• InChI: InChI=1S/C27H28F3N5O3/c1-15(2)26(37)35-7-5-17(6-8-35)20-14-34(3)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)18-9-16(12-31)10-19(11-18)38-4/h9-11,13-15,17H,5-8H2,1-4H3,(H,33,36)
• InChIKey: HDCPGGAKTMQWOB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 100.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: 913

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide?

The IUPAC name of US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide (CID 118977826) is 3-cyano-5-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide?

The canonical SMILES for US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide is CC(C)C(=O)N1CCC(CC1)C2=CN(C3=NC=C(C(=C23)C(F)(F)F)NC(=O)C4=CC(=CC(=C4)C#N)OC)C.

What is the InChIKey of US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide?

The InChIKey is HDCPGGAKTMQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-15(2)26(37)35-7-5-17(6-8-35)20-14-34(3)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)18-9-16(12-31)10-19(11-18)38-4/h9-11,13-15,17H,5-8H2,1-4H3,(H,33,36).

What are the key properties of US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide?

US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide has a molecular weight of 527.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide is sourced from PubChem (CID 118977826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).