4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid

C18H16F2N4O3 — CID 129244346

IUPAC4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2ccnc(N)c2)ccc1OC1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C18H16F2N4O3/c19-18(20)10-24(17(25)26)6-4-15(18)27-14-2-1-11(7-13(14)9-21)12-3-5-23-16(22)8-12/h1-3,5,7-8,15H,4,6,10H2,(H2,22,23)(H,25,26)
InChIKeyFYANAIHSKHMIGD-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.97
Rot. Bonds3

About 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid

4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 129244346) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID129244346
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2ccnc(N)c2)ccc1OC1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C18H16F2N4O3/c19-18(20)10-24(17(25)26)6-4-15(18)27-14-2-1-11(7-13(14)9-21)12-3-5-23-16(22)8-12/h1-3,5,7-8,15H,4,6,10H2,(H2,22,23)(H,25,26)
InChIKeyFYANAIHSKHMIGD-UHFFFAOYSA-N
XLogP2.97
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129244152
N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256349
5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile
CID 138562234
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216
5-[2-[(3-cyclopropyloxiran-2-yl)amino]-4-pyridinyl]-2-[(4S)-3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile
CID 129261053
trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 129256379
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244035
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
trans-(1R,2R)-N-[4-[3-cyano-4-[1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 129244190
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 175026627

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid (CID 129244346) is 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid is N#Cc1cc(-c2ccnc(N)c2)ccc1OC1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is FYANAIHSKHMIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c19-18(20)10-24(17(25)26)6-4-15(18)27-14-2-1-11(7-13(14)9-21)12-3-5-23-16(22)8-12/h1-3,5,7-8,15H,4,6,10H2,(H2,22,23)(H,25,26).
What are the key properties of 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 129244346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).