5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde

C44H30Cl2F8N6O3 — CID 158357167

IUPAC5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde
SMILESCc1cc(Cl)cnc1N.Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)cc(F)c1F.O=Cc1c(F)c(F)cc(F)c1F.Oc1cccc2cccnc12
InChIInChI=1S/C22H14ClF4N3O.C9H7NO.C7H2F4O.C6H7ClN2/c1-10-7-12(23)9-29-22(10)30-20(16-17(26)14(24)8-15(25)18(16)27)13-5-4-11-3-2-6-28-19(11)21(13)31;11-8-5-1-3-7-4-2-6-10-9(7)8;8-4-1-5(9)7(11)3(2-12)6(4)10;1-4-2-5(7)3-9-6(4)8/h2-9,20,31H,1H3,(H,29,30);1-6,11H;1-2H;2-3H,1H3,(H2,8,9)
InChIKeyGTADRCPEOFDTAI-UHFFFAOYSA-N
MW913.65 g/mol
LogP11.68
Rot. Bonds5

About 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde

5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde (PubChem CID 158357167) has the molecular formula C44H30Cl2F8N6O3 and a molecular weight of 913.65 g/mol. Its IUPAC name is 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde
PubChem CID158357167
Molecular FormulaC44H30Cl2F8N6O3
Molecular Weight913.65 g/mol
Exact Mass912.16
IUPAC Name5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde
SMILESCc1cc(Cl)cnc1N.Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)cc(F)c1F.O=Cc1c(F)c(F)cc(F)c1F.Oc1cccc2cccnc12
InChIInChI=1S/C22H14ClF4N3O.C9H7NO.C7H2F4O.C6H7ClN2/c1-10-7-12(23)9-29-22(10)30-20(16-17(26)14(24)8-15(25)18(16)27)13-5-4-11-3-2-6-28-19(11)21(13)31;11-8-5-1-3-7-4-2-6-10-9(7)8;8-4-1-5(9)7(11)3(2-12)6(4)10;1-4-2-5(7)3-9-6(4)8/h2-9,20,31H,1H3,(H,29,30);1-6,11H;1-2H;2-3H,1H3,(H2,8,9)
InChIKeyGTADRCPEOFDTAI-UHFFFAOYSA-N
XLogP11.68
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.65
LogP ≤ 511.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde?
The IUPAC name of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde (CID 158357167) is 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde.
What is the SMILES notation for 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde?
The canonical SMILES for 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde is Cc1cc(Cl)cnc1N.Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)cc(F)c1F.O=Cc1c(F)c(F)cc(F)c1F.Oc1cccc2cccnc12.
What is the InChIKey of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde?
The InChIKey is GTADRCPEOFDTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O.C9H7NO.C7H2F4O.C6H7ClN2/c1-10-7-12(23)9-29-22(10)30-20(16-17(26)14(24)8-15(25)18(16)27)13-5-4-11-3-2-6-28-19(11)21(13)31;11-8-5-1-3-7-4-2-6-10-9(7)8;8-4-1-5(9)7(11)3(2-12)6(4)10;1-4-2-5(7)3-9-6(4)8/h2-9,20,31H,1H3,(H,29,30);1-6,11H;1-2H;2-3H,1H3,(H2,8,9).
What are the key properties of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde?
5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde has a molecular weight of 913.65 g/mol, XLogP of 11.68, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol;quinolin-8-ol;2,3,5,6-tetrafluorobenzaldehyde is sourced from PubChem (CID 158357167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).