N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C37H34ClF3N8O5 — CID 146544557

About N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544557) has the molecular formula C37H34ClF3N8O5 and a molecular weight of 763.18 g/mol. Its IUPAC name is N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 146544557
• Molecular Formula: C37H34ClF3N8O5
• Molecular Weight: 763.18 g/mol
• Exact Mass: 762.23
• IUPAC Name: N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(COc4ccc(NC(=O)CC)cc4NC(=O)c4cnn(-c5ccc(OC)cc5)c4C(F)(F)F)c(Cl)cc23)CC1
• InChI: InChI=1S/C37H34ClF3N8O5/c1-4-32(50)45-23-6-11-31(30(17-23)46-36(52)27-19-44-49(34(27)37(39,40)41)24-7-9-25(53-3)10-8-24)54-20-22-16-29-26(18-28(22)38)35(43-21-42-29)48-14-12-47(13-15-48)33(51)5-2/h5-11,16-19,21H,2,4,12-15,20H2,1,3H3,(H,45,50)(H,46,52)
• InChIKey: SNWROLPMTGDDIS-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 143.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.18
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544557) is N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(COc4ccc(NC(=O)CC)cc4NC(=O)c4cnn(-c5ccc(OC)cc5)c4C(F)(F)F)c(Cl)cc23)CC1.

What is the InChIKey of N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is SNWROLPMTGDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF3N8O5/c1-4-32(50)45-23-6-11-31(30(17-23)46-36(52)27-19-44-49(34(27)37(39,40)41)24-7-9-25(53-3)10-8-24)54-20-22-16-29-26(18-28(22)38)35(43-21-42-29)48-14-12-47(13-15-48)33(51)5-2/h5-11,16-19,21H,2,4,12-15,20H2,1,3H3,(H,45,50)(H,46,52).

What are the key properties of N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 763.18 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]methoxy]-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).