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

C47H40ClF6N5O — CID 87428055

IUPAC4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C30H29F3N4O.C17H11ClF3N/c1-18-24(12-19-5-4-6-20(31)11-19)35-25-14-21(32)13-23(33)27(25)28(18)37-17-30(2,3)29-26(37)15-22(16-34-29)36-7-9-38-10-8-36;1-9-14(6-10-3-2-4-11(19)5-10)22-15-8-12(20)7-13(21)16(15)17(9)18/h4-6,11,13-16H,7-10,12,17H2,1-3H3;2-5,7-8H,6H2,1H3
InChIKeyJDZVSGVADXSMRE-UHFFFAOYSA-N
MW840.31 g/mol
LogP11.42
Rot. Bonds6

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

4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 87428055) has the molecular formula C47H40ClF6N5O and a molecular weight of 840.31 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID87428055
Molecular FormulaC47H40ClF6N5O
Molecular Weight840.31 g/mol
Exact Mass839.28
IUPAC Name4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C30H29F3N4O.C17H11ClF3N/c1-18-24(12-19-5-4-6-20(31)11-19)35-25-14-21(32)13-23(33)27(25)28(18)37-17-30(2,3)29-26(37)15-22(16-34-29)36-7-9-38-10-8-36;1-9-14(6-10-3-2-4-11(19)5-10)22-15-8-12(20)7-13(21)16(15)17(9)18/h4-6,11,13-16H,7-10,12,17H2,1-3H3;2-5,7-8H,6H2,1H3
InChIKeyJDZVSGVADXSMRE-UHFFFAOYSA-N
XLogP11.42
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.31
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 87428055) is 4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is JDZVSGVADXSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O.C17H11ClF3N/c1-18-24(12-19-5-4-6-20(31)11-19)35-25-14-21(32)13-23(33)27(25)28(18)37-17-30(2,3)29-26(37)15-22(16-34-29)36-7-9-38-10-8-36;1-9-14(6-10-3-2-4-11(19)5-10)22-15-8-12(20)7-13(21)16(15)17(9)18/h4-6,11,13-16H,7-10,12,17H2,1-3H3;2-5,7-8H,6H2,1H3.
What are the key properties of 4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 840.31 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinoline;4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 87428055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).