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

C13H16F2N2O2 — CID 90092997

IUPACmethyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H16F2N2O2/c1-19-12(18)10-3-2-8-16-11(10)17-9-4-6-13(14,15)7-5-9/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyQYWRUSOKHCRTJJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.86
Rot. Bonds3

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

methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate (PubChem CID 90092997) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate
PubChem CID90092997
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Namemethyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H16F2N2O2/c1-19-12(18)10-3-2-8-16-11(10)17-9-4-6-13(14,15)7-5-9/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyQYWRUSOKHCRTJJ-UHFFFAOYSA-N
XLogP2.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666
2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylic acid
CID 90093326
methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate
CID 62000677
methyl 2-[(3-methoxycyclopentyl)amino]pyridine-3-carboxylate
CID 103082179
methyl 2-[(2-methylcyclohexyl)amino]pyridine-3-carboxylate
CID 60722333
2-(cyclopropylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 84574880
methyl 2-[(1-ethylpiperidin-3-yl)amino]pyridine-3-carboxylate
CID 62000109
methyl 2-(1-cyclopropylethylamino)pyridine-3-carboxylate
CID 60722799
methyl 2-(1-cyclohexylethylamino)pyridine-3-carboxylate
CID 62407549
ethyl 2-[(3-aminocyclobutyl)amino]pyridine-3-carboxylate
CID 43599375
methyl 2-[4-(pyrrolidin-3-ylamino)anilino]pyridine-3-carboxylate
CID 142730255
ethyl 2-[(4-carbamoylcyclohexyl)amino]pyridine-3-carboxylate
CID 61044227

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate (CID 90092997) is methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate is COC(=O)c1cccnc1NC1CCC(F)(F)CC1.
What is the InChIKey of methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate?
The InChIKey is QYWRUSOKHCRTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-19-12(18)10-3-2-8-16-11(10)17-9-4-6-13(14,15)7-5-9/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate?
methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 90092997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).