N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

C24H24F2N4O5 — CID 129256349

IUPACN-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C24H24F2N4O5/c25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14/h3-5,7,9-10,14,19,21,31-32H,1-2,6,8,12-13H2,(H,28,29,33)/t19-,21-/m0/s1
InChIKeyAQJASMITQYIVCW-FPOVZHCZSA-N
MW486.48 g/mol
LogP1.94
Rot. Bonds7

About N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256349) has the molecular formula C24H24F2N4O5 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256349
Molecular FormulaC24H24F2N4O5
Molecular Weight486.48 g/mol
Exact Mass486.17
IUPAC NameN-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C24H24F2N4O5/c25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14/h3-5,7,9-10,14,19,21,31-32H,1-2,6,8,12-13H2,(H,28,29,33)/t19-,21-/m0/s1
InChIKeyAQJASMITQYIVCW-FPOVZHCZSA-N
XLogP1.94
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
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
N-[2-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256471
N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129244152
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 138576476
2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979254
4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244346
N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244312
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 152628706
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
tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 159271503

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256349) is N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is AQJASMITQYIVCW-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H24F2N4O5/c25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14/h3-5,7,9-10,14,19,21,31-32H,1-2,6,8,12-13H2,(H,28,29,33)/t19-,21-/m0/s1.
What are the key properties of N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 486.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).