2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide

C16H15F5N4O3 — CID 160803412

IUPAC2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)c1cc(C(F)(F)F)cnc1NCCC(F)F
InChIInChI=1S/C10H9F5N2O2.C6H6N2O/c11-7(12)1-2-16-8-6(9(18)19)3-5(4-17-8)10(13,14)15;7-6(9)5-2-1-3-8-4-5/h3-4,7H,1-2H2,(H,16,17)(H,18,19);1-4H,(H2,7,9)
InChIKeySDJMQTQNTQHBFT-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.05
Rot. Bonds6

About 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide

2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide (PubChem CID 160803412) has the molecular formula C16H15F5N4O3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide
PubChem CID160803412
Molecular FormulaC16H15F5N4O3
Molecular Weight406.31 g/mol
Exact Mass406.11
IUPAC Name2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)c1cc(C(F)(F)F)cnc1NCCC(F)F
InChIInChI=1S/C10H9F5N2O2.C6H6N2O/c11-7(12)1-2-16-8-6(9(18)19)3-5(4-17-8)10(13,14)15;7-6(9)5-2-1-3-8-4-5/h3-4,7H,1-2H2,(H,16,17)(H,18,19);1-4H,(H2,7,9)
InChIKeySDJMQTQNTQHBFT-UHFFFAOYSA-N
XLogP3.05
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 4488
Flunixin
CID 38081
2-Aminonicotinic acid
CID 72930
6-Aminonicotinic acid
CID 18496
6-(Dimethylamino)-3-pyridinecarboxylic acid
CID 99209
6-[(Propan-2-yl)amino]pyridine-3-carboxylic acid
CID 28400003
6-(Cyclopropylamino)pyridine-3-carboxylic acid
CID 28400038
2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-13-carboxylic acid
CID 470715
2-(Benzylamino)nicotinic acid
CID 214596
6-(Phenylamino)nicotinic acid
CID 2771812
6-Amino-4-methylnicotinic acid
CID 9964149
6-(Methylamino)pyridine-3-carboxylic acid
CID 22271415

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide?
The IUPAC name of 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide (CID 160803412) is 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide?
The canonical SMILES for 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=C(O)c1cc(C(F)(F)F)cnc1NCCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide?
The InChIKey is SDJMQTQNTQHBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5N2O2.C6H6N2O/c11-7(12)1-2-16-8-6(9(18)19)3-5(4-17-8)10(13,14)15;7-6(9)5-2-1-3-8-4-5/h3-4,7H,1-2H2,(H,16,17)(H,18,19);1-4H,(H2,7,9).
What are the key properties of 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide?
2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide has a molecular weight of 406.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid;pyridine-3-carboxamide is sourced from PubChem (CID 160803412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).