6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H27F7N4O6 — CID 87314005

IUPAC6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)COc1nc(NC2CCC(N)CC2)c(F)cc1C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN4O2.2C2HF3O2/c1-9(2)8-23-16-12(14(19)22)7-13(17)15(21-16)20-11-5-3-10(18)4-6-11;2*3-2(4,5)1(6)7/h7,9-11H,3-6,8,18H2,1-2H3,(H2,19,22)(H,20,21);2*(H,6,7)
InChIKeyAEVVYVRJWIGWDZ-UHFFFAOYSA-N
MW552.44 g/mol
LogP3.30
Rot. Bonds6

About 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87314005) has the molecular formula C20H27F7N4O6 and a molecular weight of 552.44 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87314005
Molecular FormulaC20H27F7N4O6
Molecular Weight552.44 g/mol
Exact Mass552.18
IUPAC Name6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)COc1nc(NC2CCC(N)CC2)c(F)cc1C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN4O2.2C2HF3O2/c1-9(2)8-23-16-12(14(19)22)7-13(17)15(21-16)20-11-5-3-10(18)4-6-11;2*3-2(4,5)1(6)7/h7,9-11H,3-6,8,18H2,1-2H3,(H2,19,22)(H,20,21);2*(H,6,7)
InChIKeyAEVVYVRJWIGWDZ-UHFFFAOYSA-N
XLogP3.30
TPSA177.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

ROCK inhibitor 3
CID 46182713
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
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2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
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2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylcyclobutyl)oxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162651951
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162653591
(1S,5R)-3-[5-(cycloheptylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162653891
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(cyclohexylmethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162655681
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3,3-dimethylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162656578
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162657659
(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162662145
(1R,5S)-3-[6-(3-methylbutoxy)-5-[[(1R)-1-phenylethyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162664127

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87314005) is 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)COc1nc(NC2CCC(N)CC2)c(F)cc1C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AEVVYVRJWIGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2.2C2HF3O2/c1-9(2)8-23-16-12(14(19)22)7-13(17)15(21-16)20-11-5-3-10(18)4-6-11;2*3-2(4,5)1(6)7/h7,9-11H,3-6,8,18H2,1-2H3,(H2,19,22)(H,20,21);2*(H,6,7).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 552.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-methylpropoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87314005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).