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

C18H22F8N4O6 — CID 87314058

IUPAC6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)c1cc(F)c(NC2CCC(N)CC2)nc1OCCF.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20F2N4O2.2C2HF3O2/c15-5-6-22-14-10(12(18)21)7-11(16)13(20-14)19-9-3-1-8(17)2-4-9;2*3-2(4,5)1(6)7/h7-9H,1-6,17H2,(H2,18,21)(H,19,20);2*(H,6,7)
InChIKeyMJHCDBDGJXRZFQ-UHFFFAOYSA-N
MW542.38 g/mol
LogP2.62
Rot. Bonds6

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

6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87314058) has the molecular formula C18H22F8N4O6 and a molecular weight of 542.38 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87314058
Molecular FormulaC18H22F8N4O6
Molecular Weight542.38 g/mol
Exact Mass542.14
IUPAC Name6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)c1cc(F)c(NC2CCC(N)CC2)nc1OCCF.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20F2N4O2.2C2HF3O2/c15-5-6-22-14-10(12(18)21)7-11(16)13(20-14)19-9-3-1-8(17)2-4-9;2*3-2(4,5)1(6)7/h7-9H,1-6,17H2,(H2,18,21)(H,19,20);2*(H,6,7)
InChIKeyMJHCDBDGJXRZFQ-UHFFFAOYSA-N
XLogP2.62
TPSA177.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87314058) is 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(=O)c1cc(F)c(NC2CCC(N)CC2)nc1OCCF.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-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MJHCDBDGJXRZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2.2C2HF3O2/c15-5-6-22-14-10(12(18)21)7-11(16)13(20-14)19-9-3-1-8(17)2-4-9;2*3-2(4,5)1(6)7/h7-9H,1-6,17H2,(H2,18,21)(H,19,20);2*(H,6,7).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-[(4-aminocyclohexyl)amino]-5-fluoro-2-(2-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.38 g/mol, XLogP of 2.62, 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-fluoroethoxy)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87314058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).