2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid

C21H25F2N5O2 — CID 142786625

IUPAC2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(NC3CCC(F)(F)CC3)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C21H25F2N5O2/c22-21(23)4-1-16(2-5-21)26-18-12-14(3-6-25-18)17-11-15(20(29)30)13-19(27-17)28-9-7-24-8-10-28/h3,6,11-13,16,24H,1-2,4-5,7-10H2,(H,25,26)(H,29,30)
InChIKeyHKTVRMKFBVDFRH-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid

2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid (PubChem CID 142786625) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
PubChem CID142786625
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(NC3CCC(F)(F)CC3)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C21H25F2N5O2/c22-21(23)4-1-16(2-5-21)26-18-12-14(3-6-25-18)17-11-15(20(29)30)13-19(27-17)28-9-7-24-8-10-28/h3,6,11-13,16,24H,1-2,4-5,7-10H2,(H,25,26)(H,29,30)
InChIKeyHKTVRMKFBVDFRH-UHFFFAOYSA-N
XLogP3.24
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid with MolForge

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Related Compounds

BPKDi
CID 46901383
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
2''-Cyclohexylamino-6-((R)-3-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899558
2''-Cyclohexylamino-6-((S)-3-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899718
2-(3-Aminopiperidin-1-yl)-6-[2-(cyclohexylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46899719
2''-Cyclohexylamino-6-(4-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899720
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
5-(Cyclopentylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942339
5-(2-Phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942347
5-(3-Phenylpropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942437
5-(3-Fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid (CID 142786625) is 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid is O=C(O)c1cc(-c2ccnc(NC3CCC(F)(F)CC3)c2)nc(N2CCNCC2)c1.
What is the InChIKey of 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The InChIKey is HKTVRMKFBVDFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c22-21(23)4-1-16(2-5-21)26-18-12-14(3-6-25-18)17-11-15(20(29)30)13-19(27-17)28-9-7-24-8-10-28/h3,6,11-13,16,24H,1-2,4-5,7-10H2,(H,25,26)(H,29,30).
What are the key properties of 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 142786625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).