trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide

C32H30F2N4O4 — CID 129256306

IUPACtrans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C32H30F2N4O4/c33-32(34)18-38(30(40)17-39)11-10-29(32)42-28-9-7-21(12-23(28)15-35)20-2-1-3-24(13-20)37-31(41)26-14-25(26)22-6-8-27(36-16-22)19-4-5-19/h1-3,6-9,12-13,16,19,25-26,29,39H,4-5,10-11,14,17-18H2,(H,37,41)/t25-,26+,29-/m0/s1
InChIKeyWSFWFZAACARKDD-HFASVGIHSA-N
MW572.61 g/mol
LogP4.85
Rot. Bonds8

About trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 129256306) has the molecular formula C32H30F2N4O4 and a molecular weight of 572.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
PubChem CID129256306
Molecular FormulaC32H30F2N4O4
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Nametrans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C32H30F2N4O4/c33-32(34)18-38(30(40)17-39)11-10-29(32)42-28-9-7-21(12-23(28)15-35)20-2-1-3-24(13-20)37-31(41)26-14-25(26)22-6-8-27(36-16-22)19-4-5-19/h1-3,6-9,12-13,16,19,25-26,29,39H,4-5,10-11,14,17-18H2,(H,37,41)/t25-,26+,29-/m0/s1
InChIKeyWSFWFZAACARKDD-HFASVGIHSA-N
XLogP4.85
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide (CID 129256306) is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide is N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is WSFWFZAACARKDD-HFASVGIHSA-N. The full InChI is InChI=1S/C32H30F2N4O4/c33-32(34)18-38(30(40)17-39)11-10-29(32)42-28-9-7-21(12-23(28)15-35)20-2-1-3-24(13-20)37-31(41)26-14-25(26)22-6-8-27(36-16-22)19-4-5-19/h1-3,6-9,12-13,16,19,25-26,29,39H,4-5,10-11,14,17-18H2,(H,37,41)/t25-,26+,29-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).