N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C36H32ClF3N8O5 — CID 146544556

IUPACN-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Oc4cc(NC(=O)CC)cc(NC(=O)c5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)c4)c(Cl)cc23)CC1
InChIInChI=1S/C36H32ClF3N8O5/c1-4-31(49)44-21-14-22(45-35(51)27-19-43-48(33(27)36(38,39)40)23-6-8-24(52-3)9-7-23)16-25(15-21)53-30-18-29-26(17-28(30)37)34(42-20-41-29)47-12-10-46(11-13-47)32(50)5-2/h5-9,14-20H,2,4,10-13H2,1,3H3,(H,44,49)(H,45,51)
InChIKeyOSJAHLLJBWMSMW-UHFFFAOYSA-N
MW749.15 g/mol
LogP6.72
Rot. Bonds10

About N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544556) has the molecular formula C36H32ClF3N8O5 and a molecular weight of 749.15 g/mol. Its IUPAC name is N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID146544556
Molecular FormulaC36H32ClF3N8O5
Molecular Weight749.15 g/mol
Exact Mass748.21
IUPAC NameN-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Oc4cc(NC(=O)CC)cc(NC(=O)c5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)c4)c(Cl)cc23)CC1
InChIInChI=1S/C36H32ClF3N8O5/c1-4-31(49)44-21-14-22(45-35(51)27-19-43-48(33(27)36(38,39)40)23-6-8-24(52-3)9-7-23)16-25(15-21)53-30-18-29-26(17-28(30)37)34(42-20-41-29)47-12-10-46(11-13-47)32(50)5-2/h5-9,14-20H,2,4,10-13H2,1,3H3,(H,44,49)(H,45,51)
InChIKeyOSJAHLLJBWMSMW-UHFFFAOYSA-N
XLogP6.72
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.15
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544556) is N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(Oc4cc(NC(=O)CC)cc(NC(=O)c5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)c4)c(Cl)cc23)CC1.
What is the InChIKey of N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OSJAHLLJBWMSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF3N8O5/c1-4-31(49)44-21-14-22(45-35(51)27-19-43-48(33(27)36(38,39)40)23-6-8-24(52-3)9-7-23)16-25(15-21)53-30-18-29-26(17-28(30)37)34(42-20-41-29)47-12-10-46(11-13-47)32(50)5-2/h5-9,14-20H,2,4,10-13H2,1,3H3,(H,44,49)(H,45,51).
What are the key properties of N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 749.15 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]oxy-5-(propanoylamino)phenyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).