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

C27H26F2N6O4 — CID 129256379

IUPACtrans-(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
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ccn2)cn1
InChIInChI=1S/C27H26F2N6O4/c1-34-13-19(12-32-34)20-10-21(20)26(38)33-24-9-17(4-6-31-24)16-2-3-22(18(8-16)11-30)39-23-5-7-35(25(37)14-36)15-27(23,28)29/h2-4,6,8-9,12-13,20-21,23,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t20-,21+,23+/m1/s1
InChIKeyHSLFYQCCFCZMIL-GIWBLDEGSA-N
MW536.54 g/mol
LogP2.70
Rot. Bonds7

About 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

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 (PubChem CID 129256379) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID129256379
Molecular FormulaC27H26F2N6O4
Molecular Weight536.54 g/mol
Exact Mass536.20
IUPAC Nametrans-(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
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ccn2)cn1
InChIInChI=1S/C27H26F2N6O4/c1-34-13-19(12-32-34)20-10-21(20)26(38)33-24-9-17(4-6-31-24)16-2-3-22(18(8-16)11-30)39-23-5-7-35(25(37)14-36)15-27(23,28)29/h2-4,6,8-9,12-13,20-21,23,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t20-,21+,23+/m1/s1
InChIKeyHSLFYQCCFCZMIL-GIWBLDEGSA-N
XLogP2.70
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[3-cyano-4-[1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 129244190
N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
CID 129270661
(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
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
(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
2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129270579
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
trans-(1R,2R)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 129260795
4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244346
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ccn2)cn1.
What is the InChIKey of 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?
The InChIKey is HSLFYQCCFCZMIL-GIWBLDEGSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-34-13-19(12-32-34)20-10-21(20)26(38)33-24-9-17(4-6-31-24)16-2-3-22(18(8-16)11-30)39-23-5-7-35(25(37)14-36)15-27(23,28)29/h2-4,6,8-9,12-13,20-21,23,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t20-,21+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129256379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).