trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C28H25F2N5O4 — CID 129256323

IUPACtrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C28H25F2N5O4/c29-28(30)16-35(26(37)15-36)9-6-25(28)39-24-4-3-17(10-19(24)13-31)23-11-20(5-8-33-23)34-27(38)22-12-21(22)18-2-1-7-32-14-18/h1-5,7-8,10-11,14,21-22,25,36H,6,9,12,15-16H2,(H,33,34,38)/t21-,22+,25-/m0/s1
InChIKeyNHFCOSAWOWXJET-FBLLAGFSSA-N
MW533.54 g/mol
LogP3.36
Rot. Bonds7

About trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 129256323) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID129256323
Molecular FormulaC28H25F2N5O4
Molecular Weight533.54 g/mol
Exact Mass533.19
IUPAC Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C28H25F2N5O4/c29-28(30)16-35(26(37)15-36)9-6-25(28)39-24-4-3-17(10-19(24)13-31)23-11-20(5-8-33-23)34-27(38)22-12-21(22)18-2-1-7-32-14-18/h1-5,7-8,10-11,14,21-22,25,36H,6,9,12,15-16H2,(H,33,34,38)/t21-,22+,25-/m0/s1
InChIKeyNHFCOSAWOWXJET-FBLLAGFSSA-N
XLogP3.36
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 129256323) is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is N#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is NHFCOSAWOWXJET-FBLLAGFSSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c29-28(30)16-35(26(37)15-36)9-6-25(28)39-24-4-3-17(10-19(24)13-31)23-11-20(5-8-33-23)34-27(38)22-12-21(22)18-2-1-7-32-14-18/h1-5,7-8,10-11,14,21-22,25,36H,6,9,12,15-16H2,(H,33,34,38)/t21-,22+,25-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129256323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).