3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H34F3N5O3 — CID 164571198

About 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 164571198) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 164571198
• Molecular Formula: C33H34F3N5O3
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.26
• IUPAC Name: 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc1NC(=O)C1CC1
• InChI: InChI=1S/C33H34F3N5O3/c1-21-4-6-25(17-24(21)7-5-22-16-29(44-3)30(37-19-22)39-31(42)23-8-9-23)32(43)38-27-11-10-26(28(18-27)33(34,35)36)20-41-14-12-40(2)13-15-41/h4,6,10-11,16-19,23H,8-9,12-15,20H2,1-3H3,(H,38,43)(H,37,39,42)
• InChIKey: KSMHNJBDMYRMJT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 164571198) is 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc1NC(=O)C1CC1.

What is the InChIKey of 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KSMHNJBDMYRMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-21-4-6-25(17-24(21)7-5-22-16-29(44-3)30(37-19-22)39-31(42)23-8-9-23)32(43)38-27-11-10-26(28(18-27)33(34,35)36)20-41-14-12-40(2)13-15-41/h4,6,10-11,16-19,23H,8-9,12-15,20H2,1-3H3,(H,38,43)(H,37,39,42).

What are the key properties of 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 605.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 164571198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).