methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate

C10H13F2N3O2 — CID 114384333

IUPACmethyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCC(F)(F)CN)ccn1
InChIInChI=1S/C10H13F2N3O2/c1-17-9(16)8-4-7(2-3-14-8)15-6-10(11,12)5-13/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyTZBITFNFJBIVSB-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.87
Rot. Bonds5

About methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate

methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate (PubChem CID 114384333) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate
PubChem CID114384333
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Namemethyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCC(F)(F)CN)ccn1
InChIInChI=1S/C10H13F2N3O2/c1-17-9(16)8-4-7(2-3-14-8)15-6-10(11,12)5-13/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyTZBITFNFJBIVSB-UHFFFAOYSA-N
XLogP0.87
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxamide
CID 114384265
4-[(3-amino-2,2-difluoropropyl)amino]-N,N-diethylpyridine-2-carboxamide
CID 114384362
methyl 4-[(2-ethyl-2-hydroxybutyl)amino]pyridine-2-carboxylate
CID 66285885
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
CID 79040373
methyl 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-2-carboxylate
CID 113243750
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyridine-2-carboxylate
CID 103844394
methyl 4-(2-methylsulfanylethylamino)pyridine-2-carboxylate
CID 66286478
4-[(3-amino-2,2-dimethylpropyl)amino]pyridine-2-carboxamide
CID 115366128
methyl 4-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 66286681
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
methyl 4-[2-(2-methoxyethylamino)ethylamino]pyridine-2-carboxylate
CID 83029565
methyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]pyridine-2-carboxylate
CID 106170716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate (CID 114384333) is methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate is COC(=O)c1cc(NCC(F)(F)CN)ccn1.
What is the InChIKey of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate?
The InChIKey is TZBITFNFJBIVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-17-9(16)8-4-7(2-3-14-8)15-6-10(11,12)5-13/h2-4H,5-6,13H2,1H3,(H,14,15).
What are the key properties of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate?
methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 114384333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).