1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H29ClF4N6O2 — CID 118019149

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)(F)F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H29ClF4N6O2/c1-2-25(44)41-9-11-42(12-10-41)29-23-15-24(32)26(22-14-20(43)13-18-5-3-4-6-21(18)22)27(33)28(23)38-30(39-29)37-19-7-8-40(16-19)17-31(34,35)36/h2-6,13-15,19,43H,1,7-12,16-17H2,(H,37,38,39)
InChIKeyKXDRHRGSLIWBCY-UHFFFAOYSA-N
MW629.06 g/mol
LogP5.83
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019149) has the molecular formula C31H29ClF4N6O2 and a molecular weight of 629.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019149
Molecular FormulaC31H29ClF4N6O2
Molecular Weight629.06 g/mol
Exact Mass628.20
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)(F)F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H29ClF4N6O2/c1-2-25(44)41-9-11-42(12-10-41)29-23-15-24(32)26(22-14-20(43)13-18-5-3-4-6-21(18)22)27(33)28(23)38-30(39-29)37-19-7-8-40(16-19)17-31(34,35)36/h2-6,13-15,19,43H,1,7-12,16-17H2,(H,37,38,39)
InChIKeyKXDRHRGSLIWBCY-UHFFFAOYSA-N
XLogP5.83
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.06
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

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CID 156405032
CID 168009944
CID 168009944
CID 131965235
CID 131965235
CID 137082313
CID 137082313
CID 137082385
CID 137082385
CID 137147979
CID 137147979
CID 137242649
CID 137242649
CID 166929329
CID 166929329
CID 168316761
CID 168316761

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019149) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)(F)F)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KXDRHRGSLIWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N6O2/c1-2-25(44)41-9-11-42(12-10-41)29-23-15-24(32)26(22-14-20(43)13-18-5-3-4-6-21(18)22)27(33)28(23)38-30(39-29)37-19-7-8-40(16-19)17-31(34,35)36/h2-6,13-15,19,43H,1,7-12,16-17H2,(H,37,38,39).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 629.06 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).