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

C29H27F2N5O5 — CID 129256328

IUPACtrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-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)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C29H27F2N5O5/c30-29(31)16-36(28(40)24(38)15-37)9-6-26(29)41-25-4-3-17(10-19(25)13-32)23-11-20(5-8-34-23)35-27(39)22-12-21(22)18-2-1-7-33-14-18/h1-5,7-8,10-11,14,21-22,24,26,37-38H,6,9,12,15-16H2,(H,34,35,39)/t21-,22+,24-,26-/m0/s1
InChIKeyYKVYPEJCUUULKG-VAJMTYMLSA-N
MW563.56 g/mol
LogP2.73
Rot. Bonds8

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

trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 129256328) has the molecular formula C29H27F2N5O5 and a molecular weight of 563.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID129256328
Molecular FormulaC29H27F2N5O5
Molecular Weight563.56 g/mol
Exact Mass563.20
IUPAC Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-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)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C29H27F2N5O5/c30-29(31)16-36(28(40)24(38)15-37)9-6-26(29)41-25-4-3-17(10-19(25)13-32)23-11-20(5-8-34-23)35-27(39)22-12-21(22)18-2-1-7-33-14-18/h1-5,7-8,10-11,14,21-22,24,26,37-38H,6,9,12,15-16H2,(H,34,35,39)/t21-,22+,24-,26-/m0/s1
InChIKeyYKVYPEJCUUULKG-VAJMTYMLSA-N
XLogP2.73
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 129256328) is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-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)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-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)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is YKVYPEJCUUULKG-VAJMTYMLSA-N. The full InChI is InChI=1S/C29H27F2N5O5/c30-29(31)16-36(28(40)24(38)15-37)9-6-26(29)41-25-4-3-17(10-19(25)13-32)23-11-20(5-8-34-23)35-27(39)22-12-21(22)18-2-1-7-33-14-18/h1-5,7-8,10-11,14,21-22,24,26,37-38H,6,9,12,15-16H2,(H,34,35,39)/t21-,22+,24-,26-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).