trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

C28H27F2N5O4 — CID 129256500

IUPACtrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCn1ccc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)n1
InChIInChI=1S/C28H27F2N5O4/c1-34-9-7-23(33-34)21-13-22(21)27(38)32-20-4-2-3-17(12-20)18-5-6-24(19(11-18)14-31)39-25-8-10-35(26(37)15-36)16-28(25,29)30/h2-7,9,11-12,21-22,25,36H,8,10,13,15-16H2,1H3,(H,32,38)/t21-,22-,25-/m0/s1
InChIKeySHKHAGYIIQURDP-HWBMXIPRSA-N
MW535.55 g/mol
LogP3.31
Rot. Bonds7

About trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 129256500) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
PubChem CID129256500
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nametrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCn1ccc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)n1
InChIInChI=1S/C28H27F2N5O4/c1-34-9-7-23(33-34)21-13-22(21)27(38)32-20-4-2-3-17(12-20)18-5-6-24(19(11-18)14-31)39-25-8-10-35(26(37)15-36)16-28(25,29)30/h2-7,9,11-12,21-22,25,36H,8,10,13,15-16H2,1H3,(H,32,38)/t21-,22-,25-/m0/s1
InChIKeySHKHAGYIIQURDP-HWBMXIPRSA-N
XLogP3.31
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 129256500) is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)n1.
What is the InChIKey of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The InChIKey is SHKHAGYIIQURDP-HWBMXIPRSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-34-9-7-23(33-34)21-13-22(21)27(38)32-20-4-2-3-17(12-20)18-5-6-24(19(11-18)14-31)39-25-8-10-35(26(37)15-36)16-28(25,29)30/h2-7,9,11-12,21-22,25,36H,8,10,13,15-16H2,1H3,(H,32,38)/t21-,22-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).