4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline

C26H31FN6O — CID 166824883

IUPAC4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline
SMILESC=Cn1ncc(-c2ccnc3cc(F)c(OC)cc23)c1/C=C\CN1CCC(N2CCNC2)CC1
InChIInChI=1S/C26H31FN6O/c1-3-33-25(5-4-11-31-12-7-19(8-13-31)32-14-10-28-18-32)22(17-30-33)20-6-9-29-24-16-23(27)26(34-2)15-21(20)24/h3-6,9,15-17,19,28H,1,7-8,10-14,18H2,2H3/b5-4-
InChIKeyIBINXWJUUOUZLB-PLNGDYQASA-N
MW462.57 g/mol
LogP3.69
Rot. Bonds7

About 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline

4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline (PubChem CID 166824883) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline.

Molecular Properties

Compound Name4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline
PubChem CID166824883
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline
SMILESC=Cn1ncc(-c2ccnc3cc(F)c(OC)cc23)c1/C=C\CN1CCC(N2CCNC2)CC1
InChIInChI=1S/C26H31FN6O/c1-3-33-25(5-4-11-31-12-7-19(8-13-31)32-14-10-28-18-32)22(17-30-33)20-6-9-29-24-16-23(27)26(34-2)15-21(20)24/h3-6,9,15-17,19,28H,1,7-8,10-14,18H2,2H3/b5-4-
InChIKeyIBINXWJUUOUZLB-PLNGDYQASA-N
XLogP3.69
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline?
The IUPAC name of 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline (CID 166824883) is 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline.
What is the SMILES notation for 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline?
The canonical SMILES for 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline is C=Cn1ncc(-c2ccnc3cc(F)c(OC)cc23)c1/C=C\CN1CCC(N2CCNC2)CC1.
What is the InChIKey of 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline?
The InChIKey is IBINXWJUUOUZLB-PLNGDYQASA-N. The full InChI is InChI=1S/C26H31FN6O/c1-3-33-25(5-4-11-31-12-7-19(8-13-31)32-14-10-28-18-32)22(17-30-33)20-6-9-29-24-16-23(27)26(34-2)15-21(20)24/h3-6,9,15-17,19,28H,1,7-8,10-14,18H2,2H3/b5-4-.
What are the key properties of 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline?
4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline has a molecular weight of 462.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethenyl-5-[(Z)-3-(4-imidazolidin-1-ylpiperidin-1-yl)prop-1-enyl]pyrazol-4-yl]-7-fluoro-6-methoxyquinoline is sourced from PubChem (CID 166824883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).