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

C31H29F2N5O4 — CID 129244119

IUPACtrans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1OC1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C31H29F2N5O4/c32-31(33)17-38(29(40)16-39)10-8-27(31)42-26-6-4-19(11-22(26)14-34)20-7-9-35-28(12-20)37-30(41)24-13-23(24)21-3-5-25(36-15-21)18-1-2-18/h3-7,9,11-12,15,18,23-24,27,39H,1-2,8,10,13,16-17H2,(H,35,37,41)/t23-,24+,27?/m0/s1
InChIKeyXZPBJPMEQVWBGX-RWIDKHAYSA-N
MW573.60 g/mol
LogP4.24
Rot. Bonds8

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

trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 129244119) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
PubChem CID129244119
Molecular FormulaC31H29F2N5O4
Molecular Weight573.60 g/mol
Exact Mass573.22
IUPAC Nametrans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1OC1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C31H29F2N5O4/c32-31(33)17-38(29(40)16-39)10-8-27(31)42-26-6-4-19(11-22(26)14-34)20-7-9-35-28(12-20)37-30(41)24-13-23(24)21-3-5-25(36-15-21)18-1-2-18/h3-7,9,11-12,15,18,23-24,27,39H,1-2,8,10,13,16-17H2,(H,35,37,41)/t23-,24+,27?/m0/s1
InChIKeyXZPBJPMEQVWBGX-RWIDKHAYSA-N
XLogP4.24
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-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-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide (CID 129244119) is trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1OC1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is XZPBJPMEQVWBGX-RWIDKHAYSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c32-31(33)17-38(29(40)16-39)10-8-27(31)42-26-6-4-19(11-22(26)14-34)20-7-9-35-28(12-20)37-30(41)24-13-23(24)21-3-5-25(36-15-21)18-1-2-18/h3-7,9,11-12,15,18,23-24,27,39H,1-2,8,10,13,16-17H2,(H,35,37,41)/t23-,24+,27?/m0/s1.
What are the key properties of trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129244119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).