methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate

C22H21ClFN3O2 — CID 118219042

IUPACmethyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate
SMILESCCC(C)c1ccc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)OC
InChIInChI=1S/C22H21ClFN3O2/c1-4-13(2)15-6-8-19(16-11-14(23)5-7-18(16)24)26-21(15)27-20-9-10-25-12-17(20)22(28)29-3/h5-13H,4H2,1-3H3,(H,25,26,27)
InChIKeyLTUBPYREGHJBSD-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.98
Rot. Bonds6

About methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate

methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118219042) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118219042
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Namemethyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate
SMILESCCC(C)c1ccc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)OC
InChIInChI=1S/C22H21ClFN3O2/c1-4-13(2)15-6-8-19(16-11-14(23)5-7-18(16)24)26-21(15)27-20-9-10-25-12-17(20)22(28)29-3/h5-13H,4H2,1-3H3,(H,25,26,27)
InChIKeyLTUBPYREGHJBSD-UHFFFAOYSA-N
XLogP5.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate (CID 118219042) is methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate is CCC(C)c1ccc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is LTUBPYREGHJBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-4-13(2)15-6-8-19(16-11-14(23)5-7-18(16)24)26-21(15)27-20-9-10-25-12-17(20)22(28)29-3/h5-13H,4H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 413.88 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-butan-2-yl-6-(5-chloro-2-fluorophenyl)-2-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118219042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).