4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide

C35H34F3N7O3 — CID 146555646

About 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide

4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146555646) has the molecular formula C35H34F3N7O3 and a molecular weight of 657.70 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• PubChem CID: 146555646
• Molecular Formula: C35H34F3N7O3
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.27
• IUPAC Name: 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• SMILES: CCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5cc[nH]c45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H34F3N7O3/c1-3-30(46)41-20-22-11-16-45(17-12-22)28-7-6-25(19-26(28)35(36,37)38)42-33(47)24-5-4-21(2)29(18-24)48-34-31-27(10-15-40-31)43-32(44-34)23-8-13-39-14-9-23/h4-10,13-15,18-19,22,40H,3,11-12,16-17,20H2,1-2H3,(H,41,46)(H,42,47)
• InChIKey: YOSGTIRNVVNGIO-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?

The IUPAC name of 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (CID 146555646) is 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?

The canonical SMILES for 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is CCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5cc[nH]c45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?

The InChIKey is YOSGTIRNVVNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O3/c1-3-30(46)41-20-22-11-16-45(17-12-22)28-7-6-25(19-26(28)35(36,37)38)42-33(47)24-5-4-21(2)29(18-24)48-34-31-27(10-15-40-31)43-32(44-34)23-8-13-39-14-9-23/h4-10,13-15,18-19,22,40H,3,11-12,16-17,20H2,1-2H3,(H,41,46)(H,42,47).

What are the key properties of 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?

4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 657.70 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146555646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).