trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C29H30F2N4O5 — CID 129260915

IUPACtrans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C29H30F2N4O5/c1-17-11-18(4-5-24(17)40-25-7-10-35(16-29(25,30)31)28(39)23(37)15-36)19-6-9-33-26(12-19)34-27(38)22-13-21(22)20-3-2-8-32-14-20/h2-6,8-9,11-12,14,21-23,25,36-37H,7,10,13,15-16H2,1H3,(H,33,34,38)/t21-,22+,23-,25-/m0/s1
InChIKeyAIDIQGUCVJJALJ-AANQFLQQSA-N
MW552.58 g/mol
LogP3.16
Rot. Bonds8

About trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 129260915) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID129260915
Molecular FormulaC29H30F2N4O5
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Nametrans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C29H30F2N4O5/c1-17-11-18(4-5-24(17)40-25-7-10-35(16-29(25,30)31)28(39)23(37)15-36)19-6-9-33-26(12-19)34-27(38)22-13-21(22)20-3-2-8-32-14-20/h2-6,8-9,11-12,14,21-23,25,36-37H,7,10,13,15-16H2,1H3,(H,33,34,38)/t21-,22+,23-,25-/m0/s1
InChIKeyAIDIQGUCVJJALJ-AANQFLQQSA-N
XLogP3.16
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256349
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
trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 129260795
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-[3-cyano-4-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129244152
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
trans-(1R,2R)-2-[(1S)-1-hydroxyethyl]-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129261176
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 129260915) is trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is AIDIQGUCVJJALJ-AANQFLQQSA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-17-11-18(4-5-24(17)40-25-7-10-35(16-29(25,30)31)28(39)23(37)15-36)19-6-9-33-26(12-19)34-27(38)22-13-21(22)20-3-2-8-32-14-20/h2-6,8-9,11-12,14,21-23,25,36-37H,7,10,13,15-16H2,1H3,(H,33,34,38)/t21-,22+,23-,25-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129260915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).