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

C34H28ClF3N8O3 — CID 146544272

IUPAC1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(OCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C34H28ClF3N8O3/c1-3-30(47)44-10-12-45(13-11-44)33-24-14-26(35)23(15-28(24)39-19-40-33)31-25-17-41-43-27(25)8-9-29(31)49-18-20-16-42-46(32(20)34(36,37)38)21-4-6-22(48-2)7-5-21/h3-9,14-17,19H,1,10-13,18H2,2H3,(H,41,43)
InChIKeyMGKNVIZCHNAFED-UHFFFAOYSA-N
MW689.10 g/mol
LogP6.45
Rot. Bonds8

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

1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146544272) has the molecular formula C34H28ClF3N8O3 and a molecular weight of 689.10 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146544272
Molecular FormulaC34H28ClF3N8O3
Molecular Weight689.10 g/mol
Exact Mass688.19
IUPAC Name1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(OCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C34H28ClF3N8O3/c1-3-30(47)44-10-12-45(13-11-44)33-24-14-26(35)23(15-28(24)39-19-40-33)31-25-17-41-43-27(25)8-9-29(31)49-18-20-16-42-46(32(20)34(36,37)38)21-4-6-22(48-2)7-5-21/h3-9,14-17,19H,1,10-13,18H2,2H3,(H,41,43)
InChIKeyMGKNVIZCHNAFED-UHFFFAOYSA-N
XLogP6.45
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-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-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146544272) is 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-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-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-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-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(OCc5cnn(-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-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MGKNVIZCHNAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF3N8O3/c1-3-30(47)44-10-12-45(13-11-44)33-24-14-26(35)23(15-28(24)39-19-40-33)31-25-17-41-43-27(25)8-9-29(31)49-18-20-16-42-46(32(20)34(36,37)38)21-4-6-22(48-2)7-5-21/h3-9,14-17,19H,1,10-13,18H2,2H3,(H,41,43).
What are the key properties of 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 689.10 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146544272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).