1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C36H33ClF3N9O2 — CID 135132238

IUPAC1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C36H33ClF3N9O2/c1-4-31(50)47-12-14-48(15-13-47)34-26-17-28(37)25(32-21(2)5-10-29-27(32)20-42-46-29)18-30(26)44-35(45-34)41-11-16-51-24-8-6-23(7-9-24)49-33(36(38,39)40)22(3)19-43-49/h4-10,17-20H,1,11-16H2,2-3H3,(H,42,46)(H,41,44,45)
InChIKeyMCSAEKNQWXSLSK-UHFFFAOYSA-N
MW716.17 g/mol
LogP6.97
Rot. Bonds9

About 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 135132238) has the molecular formula C36H33ClF3N9O2 and a molecular weight of 716.17 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID135132238
Molecular FormulaC36H33ClF3N9O2
Molecular Weight716.17 g/mol
Exact Mass715.24
IUPAC Name1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C36H33ClF3N9O2/c1-4-31(50)47-12-14-48(15-13-47)34-26-17-28(37)25(32-21(2)5-10-29-27(32)20-42-46-29)18-30(26)44-35(45-34)41-11-16-51-24-8-6-23(7-9-24)49-33(36(38,39)40)22(3)19-43-49/h4-10,17-20H,1,11-16H2,2-3H3,(H,42,46)(H,41,44,45)
InChIKeyMCSAEKNQWXSLSK-UHFFFAOYSA-N
XLogP6.97
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.17
LogP ≤ 56.97
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-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 135132238) is 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MCSAEKNQWXSLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF3N9O2/c1-4-31(50)47-12-14-48(15-13-47)34-26-17-28(37)25(32-21(2)5-10-29-27(32)20-42-46-29)18-30(26)44-35(45-34)41-11-16-51-24-8-6-23(7-9-24)49-33(36(38,39)40)22(3)19-43-49/h4-10,17-20H,1,11-16H2,2-3H3,(H,42,46)(H,41,44,45).
What are the key properties of 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 716.17 g/mol, XLogP of 6.97, 9 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-methyl-1H-indazol-4-yl)-2-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135132238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).