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

C45H40ClF4N7O — CID 67512611

IUPAC4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1ccnc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.Cc1ccnc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C29H29F2N5O.C16H11ClF2N2/c1-17-5-6-32-23(11-17)26-18(2)27(25-21(31)12-19(30)13-22(25)34-26)36-16-29(3,4)28-24(36)14-20(15-33-28)35-7-9-37-10-8-35;1-8-3-4-20-13(5-8)16-9(2)15(17)14-11(19)6-10(18)7-12(14)21-16/h5-6,11-15H,7-10,16H2,1-4H3;3-7H,1-2H3
InChIKeyWWBCJOATFSRBBZ-UHFFFAOYSA-N
MW806.31 g/mol
LogP10.70
Rot. Bonds4

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

4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67512611) 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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67512611
Molecular FormulaC45H40ClF4N7O
Molecular Weight806.31 g/mol
Exact Mass805.29
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1ccnc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.Cc1ccnc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C29H29F2N5O.C16H11ClF2N2/c1-17-5-6-32-23(11-17)26-18(2)27(25-21(31)12-19(30)13-22(25)34-26)36-16-29(3,4)28-24(36)14-20(15-33-28)35-7-9-37-10-8-35;1-8-3-4-20-13(5-8)16-9(2)15(17)14-11(19)6-10(18)7-12(14)21-16/h5-6,11-15H,7-10,16H2,1-4H3;3-7H,1-2H3
InChIKeyWWBCJOATFSRBBZ-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

Analyze 4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67512611) is 4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1ccnc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.Cc1ccnc(-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is WWBCJOATFSRBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O.C16H11ClF2N2/c1-17-5-6-32-23(11-17)26-18(2)27(25-21(31)12-19(30)13-22(25)34-26)36-16-29(3,4)28-24(36)14-20(15-33-28)35-7-9-37-10-8-35;1-8-3-4-20-13(5-8)16-9(2)15(17)14-11(19)6-10(18)7-12(14)21-16/h5-6,11-15H,7-10,16H2,1-4H3;3-7H,1-2H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-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-(4-methyl-2-pyridinyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67512611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).