6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid

C21H13F2N5O2 — CID 59399209

IUPAC6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N(c2ccncc2)c2cccc(-c3ccc(F)nc3F)n2)n1
InChIInChI=1S/C21H13F2N5O2/c22-17-8-7-14(20(23)27-17)15-3-1-5-18(25-15)28(13-9-11-24-12-10-13)19-6-2-4-16(26-19)21(29)30/h1-12H,(H,29,30)
InChIKeyKMBQLIGPBBSFNK-UHFFFAOYSA-N
MW405.36 g/mol
LogP4.38
Rot. Bonds5

About 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid

6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid (PubChem CID 59399209) has the molecular formula C21H13F2N5O2 and a molecular weight of 405.36 g/mol. Its IUPAC name is 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid
PubChem CID59399209
Molecular FormulaC21H13F2N5O2
Molecular Weight405.36 g/mol
Exact Mass405.10
IUPAC Name6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N(c2ccncc2)c2cccc(-c3ccc(F)nc3F)n2)n1
InChIInChI=1S/C21H13F2N5O2/c22-17-8-7-14(20(23)27-17)15-3-1-5-18(25-15)28(13-9-11-24-12-10-13)19-6-2-4-16(26-19)21(29)30/h1-12H,(H,29,30)
InChIKeyKMBQLIGPBBSFNK-UHFFFAOYSA-N
XLogP4.38
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]pyridine-2-carboxamide
CID 166629991
US9969726, Example 116
CID 118577130
US9969726, Example 97
CID 118586367
US9969726, Example 73
CID 118586633
US9969726, Example 79
CID 118586634
US9969726, Example 76
CID 118586637
5-(Trifluoromethyl)-2-(7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-ylamino)pyrimidine-4-carboxylic acid
CID 49863802
US11377438, Example 4
CID 146525692
6-{4-[6-(4-Fluoro-phenyl)-2-(2-(R)-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-pyridine-2-carboxylic acid
CID 11562238
5-[1-(2,5-Difluorobenzyl)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl]-pyridine-2-carboxylic acid
CID 24853332
6-(5-Fluoropyridin-3-yl)pyrimidine-4-carboxylic acid
CID 44633261

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid (CID 59399209) is 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid is O=C(O)c1cccc(N(c2ccncc2)c2cccc(-c3ccc(F)nc3F)n2)n1.
What is the InChIKey of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid?
The InChIKey is KMBQLIGPBBSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O2/c22-17-8-7-14(20(23)27-17)15-3-1-5-18(25-15)28(13-9-11-24-12-10-13)19-6-2-4-16(26-19)21(29)30/h1-12H,(H,29,30).
What are the key properties of 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid?
6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid has a molecular weight of 405.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]-pyridin-4-ylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 59399209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).