4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C43H34ClF6N7O — CID 87427869

IUPAC4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C28H26F3N5O.C15H8ClF3N2/c1-16-25(17-8-19(30)13-32-12-17)34-22-10-18(29)9-21(31)24(22)26(16)36-15-28(2,3)27-23(36)11-20(14-33-27)35-4-6-37-7-5-35;1-7-14(16)13-11(19)3-9(17)4-12(13)21-15(7)8-2-10(18)6-20-5-8/h8-14H,4-7,15H2,1-3H3;2-6H,1H3
InChIKeyXYWPMPKVGYOUPY-UHFFFAOYSA-N
MW814.23 g/mol
LogP10.36
Rot. Bonds4

About 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 87427869) has the molecular formula C43H34ClF6N7O and a molecular weight of 814.23 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID87427869
Molecular FormulaC43H34ClF6N7O
Molecular Weight814.23 g/mol
Exact Mass813.24
IUPAC Name4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C28H26F3N5O.C15H8ClF3N2/c1-16-25(17-8-19(30)13-32-12-17)34-22-10-18(29)9-21(31)24(22)26(16)36-15-28(2,3)27-23(36)11-20(14-33-27)35-4-6-37-7-5-35;1-7-14(16)13-11(19)3-9(17)4-12(13)21-15(7)8-2-10(18)6-20-5-8/h8-14H,4-7,15H2,1-3H3;2-6H,1H3
InChIKeyXYWPMPKVGYOUPY-UHFFFAOYSA-N
XLogP10.36
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.23
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 87427869) is 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is XYWPMPKVGYOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O.C15H8ClF3N2/c1-16-25(17-8-19(30)13-32-12-17)34-22-10-18(29)9-21(31)24(22)26(16)36-15-28(2,3)27-23(36)11-20(14-33-27)35-4-6-37-7-5-35;1-7-14(16)13-11(19)3-9(17)4-12(13)21-15(7)8-2-10(18)6-20-5-8/h8-14H,4-7,15H2,1-3H3;2-6H,1H3.
What are the key properties of 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 814.23 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinoline;4-[1-[5,7-difluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 87427869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).