trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide

C26H28FN5O5 — CID 129261073

IUPACtrans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCc1nnc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C)c3)ccn2)o1
InChIInChI=1S/C26H28FN5O5/c1-14-9-16(3-4-21(14)37-22-6-8-32(12-20(22)27)24(34)13-33)17-5-7-28-23(10-17)29-25(35)18-11-19(18)26-31-30-15(2)36-26/h3-5,7,9-10,18-20,22,33H,6,8,11-13H2,1-2H3,(H,28,29,35)/t18-,19-,20-,22+/m1/s1
InChIKeyWNKNCQCYOZDYNP-VMBXEPDQSA-N
MW509.54 g/mol
LogP2.80
Rot. Bonds7

About trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 129261073) has the molecular formula C26H28FN5O5 and a molecular weight of 509.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID129261073
Molecular FormulaC26H28FN5O5
Molecular Weight509.54 g/mol
Exact Mass509.21
IUPAC Nametrans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCc1nnc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C)c3)ccn2)o1
InChIInChI=1S/C26H28FN5O5/c1-14-9-16(3-4-21(14)37-22-6-8-32(12-20(22)27)24(34)13-33)17-5-7-28-23(10-17)29-25(35)18-11-19(18)26-31-30-15(2)36-26/h3-5,7,9-10,18-20,22,33H,6,8,11-13H2,1-2H3,(H,28,29,35)/t18-,19-,20-,22+/m1/s1
InChIKeyWNKNCQCYOZDYNP-VMBXEPDQSA-N
XLogP2.80
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129261128
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
CID 129261153
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
CID 129261041
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 129260989
trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 129261127
N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
CID 129270661
trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 129243982
(2R)-2-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129256398
2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129270579
(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
CID 145336296
1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129244355
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
CID 129256199

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide (CID 129261073) is trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide is Cc1nnc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C)c3)ccn2)o1.
What is the InChIKey of trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is WNKNCQCYOZDYNP-VMBXEPDQSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-14-9-16(3-4-21(14)37-22-6-8-32(12-20(22)27)24(34)13-33)17-5-7-28-23(10-17)29-25(35)18-11-19(18)26-31-30-15(2)36-26/h3-5,7,9-10,18-20,22,33H,6,8,11-13H2,1-2H3,(H,28,29,35)/t18-,19-,20-,22+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).