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

C45H40ClF4N7O — CID 67513297

IUPAC4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1cncc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.Cc1cncc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C29H29F2N5O.C16H11ClF2N2/c1-17-9-19(14-32-13-17)26-18(2)27(25-22(31)10-20(30)11-23(25)34-26)36-16-29(3,4)28-24(36)12-21(15-33-28)35-5-7-37-8-6-35;1-8-3-10(7-20-6-8)16-9(2)15(17)14-12(19)4-11(18)5-13(14)21-16/h9-15H,5-8,16H2,1-4H3;3-7H,1-2H3
InChIKeyJNXQFKXMHPUVJR-UHFFFAOYSA-N
MW806.31 g/mol
LogP10.70
Rot. Bonds4

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

4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67513297) has the molecular formula C45H40ClF4N7O and a molecular weight of 806.31 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67513297
Molecular FormulaC45H40ClF4N7O
Molecular Weight806.31 g/mol
Exact Mass805.29
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1cncc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.Cc1cncc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C29H29F2N5O.C16H11ClF2N2/c1-17-9-19(14-32-13-17)26-18(2)27(25-22(31)10-20(30)11-23(25)34-26)36-16-29(3,4)28-24(36)12-21(15-33-28)35-5-7-37-8-6-35;1-8-3-10(7-20-6-8)16-9(2)15(17)14-12(19)4-11(18)5-13(14)21-16/h9-15H,5-8,16H2,1-4H3;3-7H,1-2H3
InChIKeyJNXQFKXMHPUVJR-UHFFFAOYSA-N
XLogP10.70
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.31
LogP ≤ 510.70
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-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-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-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67513297) is 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-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-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1cncc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.Cc1cncc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is JNXQFKXMHPUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O.C16H11ClF2N2/c1-17-9-19(14-32-13-17)26-18(2)27(25-22(31)10-20(30)11-23(25)34-26)36-16-29(3,4)28-24(36)12-21(15-33-28)35-5-7-37-8-6-35;1-8-3-10(7-20-6-8)16-9(2)15(17)14-12(19)4-11(18)5-13(14)21-16/h9-15H,5-8,16H2,1-4H3;3-7H,1-2H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 806.31 g/mol, XLogP of 10.70, 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-3-methyl-2-(5-methyl-3-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67513297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).