1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C36H33ClF3N9O2 — CID 146544271

IUPAC1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(NCCCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C36H33ClF3N9O2/c1-3-32(50)47-13-15-48(16-14-47)35-26-17-28(37)25(18-31(26)42-21-43-35)33-27-20-44-46-29(27)10-11-30(33)41-12-4-5-22-19-45-49(34(22)36(38,39)40)23-6-8-24(51-2)9-7-23/h3,6-11,17-21,41H,1,4-5,12-16H2,2H3,(H,44,46)
InChIKeySRNVVEBJOSQLCW-UHFFFAOYSA-N
MW716.17 g/mol
LogP6.92
Rot. Bonds10

About 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146544271) has the molecular formula C36H33ClF3N9O2 and a molecular weight of 716.17 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146544271
Molecular FormulaC36H33ClF3N9O2
Molecular Weight716.17 g/mol
Exact Mass715.24
IUPAC Name1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(NCCCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C36H33ClF3N9O2/c1-3-32(50)47-13-15-48(16-14-47)35-26-17-28(37)25(18-31(26)42-21-43-35)33-27-20-44-46-29(27)10-11-30(33)41-12-4-5-22-19-45-49(34(22)36(38,39)40)23-6-8-24(51-2)9-7-23/h3,6-11,17-21,41H,1,4-5,12-16H2,2H3,(H,44,46)
InChIKeySRNVVEBJOSQLCW-UHFFFAOYSA-N
XLogP6.92
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.17
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146544271) is 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(NCCCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SRNVVEBJOSQLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF3N9O2/c1-3-32(50)47-13-15-48(16-14-47)35-26-17-28(37)25(18-31(26)42-21-43-35)33-27-20-44-46-29(27)10-11-30(33)41-12-4-5-22-19-45-49(34(22)36(38,39)40)23-6-8-24(51-2)9-7-23/h3,6-11,17-21,41H,1,4-5,12-16H2,2H3,(H,44,46).
What are the key properties of 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 716.17 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146544271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).