5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid

C18H17F5N4O2 — CID 172810375

IUPAC5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C18H17F5N4O2/c19-17(20)3-5-27(6-4-17)15-11(7-12(9-26-15)18(21,22)23)8-24-13-1-2-14(16(28)29)25-10-13/h1-2,7,9-10,24H,3-6,8H2,(H,28,29)
InChIKeySCBVUHIKAUPKBI-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.04
Rot. Bonds5

About 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid

5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid (PubChem CID 172810375) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid
PubChem CID172810375
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C18H17F5N4O2/c19-17(20)3-5-27(6-4-17)15-11(7-12(9-26-15)18(21,22)23)8-24-13-1-2-14(16(28)29)25-10-13/h1-2,7,9-10,24H,3-6,8H2,(H,28,29)
InChIKeySCBVUHIKAUPKBI-UHFFFAOYSA-N
XLogP4.04
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
US10273222, Example 72
CID 90407508
4-[[4-Methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463515
US11377438, Example 4
CID 146525692
US11377438, Example 3
CID 146526003
5-(Pyridin-3-ylmethylamino)pyridine-2-carboxylic acid
CID 12640184
5-(Pyridin-4-ylmethylamino)pyridine-2-carboxylic acid
CID 12640186
4-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]pyridine-2-carboxylic acid
CID 72189816
3-[6-(3-Morpholin-4-ylpropylamino)pyrazin-2-yl]benzoic acid
CID 172438162
3-[6-(Pyridin-4-ylmethylamino)pyrazin-2-yl]benzoic acid
CID 172438504
3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117075260
Preparation of Ethyl 6-(piperidin-1-yl)picolinate
CID 142463655

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid (CID 172810375) is 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NCc2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is SCBVUHIKAUPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c19-17(20)3-5-27(6-4-17)15-11(7-12(9-26-15)18(21,22)23)8-24-13-1-2-14(16(28)29)25-10-13/h1-2,7,9-10,24H,3-6,8H2,(H,28,29).
What are the key properties of 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid?
5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 416.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172810375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).