4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine

C49H43ClF4N10O2 — CID 87428909

IUPAC4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine
SMILESCc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C31H31F2N7O2.C18H12ClF2N3/c1-19-29(22-4-3-5-27-23(22)18-35-38(27)2)36-25-15-20(32)14-24(33)28(25)30(19)37-26-16-21(39-6-10-41-11-7-39)17-34-31(26)40-8-12-42-13-9-40;1-9-17(19)16-13(21)6-10(20)7-14(16)23-18(9)11-4-3-5-15-12(11)8-22-24(15)2/h3-5,14-18H,6-13H2,1-2H3,(H,36,37);3-8H,1-2H3
InChIKeyCGFDUIVMRBUXQV-UHFFFAOYSA-N
MW915.40 g/mol
LogP10.22
Rot. Bonds6

About 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine

4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine (PubChem CID 87428909) has the molecular formula C49H43ClF4N10O2 and a molecular weight of 915.40 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine
PubChem CID87428909
Molecular FormulaC49H43ClF4N10O2
Molecular Weight915.40 g/mol
Exact Mass914.32
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine
SMILESCc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C31H31F2N7O2.C18H12ClF2N3/c1-19-29(22-4-3-5-27-23(22)18-35-38(27)2)36-25-15-20(32)14-24(33)28(25)30(19)37-26-16-21(39-6-10-41-11-7-39)17-34-31(26)40-8-12-42-13-9-40;1-9-17(19)16-13(21)6-10(20)7-14(16)23-18(9)11-4-3-5-15-12(11)8-22-24(15)2/h3-5,14-18H,6-13H2,1-2H3,(H,36,37);3-8H,1-2H3
InChIKeyCGFDUIVMRBUXQV-UHFFFAOYSA-N
XLogP10.22
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.40
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?
The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine (CID 87428909) is 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine.
What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?
The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine is Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?
The InChIKey is CGFDUIVMRBUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O2.C18H12ClF2N3/c1-19-29(22-4-3-5-27-23(22)18-35-38(27)2)36-25-15-20(32)14-24(33)28(25)30(19)37-26-16-21(39-6-10-41-11-7-39)17-34-31(26)40-8-12-42-13-9-40;1-9-17(19)16-13(21)6-10(20)7-14(16)23-18(9)11-4-3-5-15-12(11)8-22-24(15)2/h3-5,14-18H,6-13H2,1-2H3,(H,36,37);3-8H,1-2H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?
4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine has a molecular weight of 915.40 g/mol, XLogP of 10.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine is sourced from PubChem (CID 87428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).