2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate

C20H22ClF2N3O4 — CID 87787626

IUPAC2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
SMILESC=Cc1cc(C(=O)OC)cc(Cl)n1.CC[C@H](C)Nc1cc(C(=O)O)cc(C(F)F)n1
InChIInChI=1S/C11H14F2N2O2.C9H8ClNO2/c1-3-6(2)14-9-5-7(11(16)17)4-8(15-9)10(12)13;1-3-7-4-6(9(12)13-2)5-8(10)11-7/h4-6,10H,3H2,1-2H3,(H,14,15)(H,16,17);3-5H,1H2,2H3/t6-;/m0./s1
InChIKeyXERPACYQUJFHAF-RGMNGODLSA-N
MW441.86 g/mol
LogP5.09
Rot. Bonds7

About 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate

2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate (PubChem CID 87787626) has the molecular formula C20H22ClF2N3O4 and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
PubChem CID87787626
Molecular FormulaC20H22ClF2N3O4
Molecular Weight441.86 g/mol
Exact Mass441.13
IUPAC Name2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
SMILESC=Cc1cc(C(=O)OC)cc(Cl)n1.CC[C@H](C)Nc1cc(C(=O)O)cc(C(F)F)n1
InChIInChI=1S/C11H14F2N2O2.C9H8ClNO2/c1-3-6(2)14-9-5-7(11(16)17)4-8(15-9)10(12)13;1-3-7-4-6(9(12)13-2)5-8(10)11-7/h4-6,10H,3H2,1-2H3,(H,14,15)(H,16,17);3-5H,1H2,2H3/t6-;/m0./s1
InChIKeyXERPACYQUJFHAF-RGMNGODLSA-N
XLogP5.09
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The IUPAC name of 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate (CID 87787626) is 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The canonical SMILES for 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate is C=Cc1cc(C(=O)OC)cc(Cl)n1.CC[C@H](C)Nc1cc(C(=O)O)cc(C(F)F)n1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The InChIKey is XERPACYQUJFHAF-RGMNGODLSA-N. The full InChI is InChI=1S/C11H14F2N2O2.C9H8ClNO2/c1-3-6(2)14-9-5-7(11(16)17)4-8(15-9)10(12)13;1-3-7-4-6(9(12)13-2)5-8(10)11-7/h4-6,10H,3H2,1-2H3,(H,14,15)(H,16,17);3-5H,1H2,2H3/t6-;/m0./s1.
What are the key properties of 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate has a molecular weight of 441.86 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]amino]-6-(difluoromethyl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate is sourced from PubChem (CID 87787626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).