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

C30H28F2N4O5 — CID 129256326

IUPACtrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C30H28F2N4O5/c31-30(32)17-36(29(40)25(38)16-37)10-8-27(30)41-26-7-6-19(11-21(26)14-33)18-3-1-5-22(12-18)35-28(39)24-13-23(24)20-4-2-9-34-15-20/h1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39)/t23-,24+,25+,27+/m1/s1
InChIKeyUPVDLRQUPJWQLK-AQCTUAEDSA-N
MW562.57 g/mol
LogP3.33
Rot. Bonds8

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

trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 129256326) has the molecular formula C30H28F2N4O5 and a molecular weight of 562.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID129256326
Molecular FormulaC30H28F2N4O5
Molecular Weight562.57 g/mol
Exact Mass562.20
IUPAC Nametrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C30H28F2N4O5/c31-30(32)17-36(29(40)25(38)16-37)10-8-27(30)41-26-7-6-19(11-21(26)14-33)18-3-1-5-22(12-18)35-28(39)24-13-23(24)20-4-2-9-34-15-20/h1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39)/t23-,24+,25+,27+/m1/s1
InChIKeyUPVDLRQUPJWQLK-AQCTUAEDSA-N
XLogP3.33
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 129256326) is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is UPVDLRQUPJWQLK-AQCTUAEDSA-N. The full InChI is InChI=1S/C30H28F2N4O5/c31-30(32)17-36(29(40)25(38)16-37)10-8-27(30)41-26-7-6-19(11-21(26)14-33)18-3-1-5-22(12-18)35-28(39)24-13-23(24)20-4-2-9-34-15-20/h1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39)/t23-,24+,25+,27+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 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)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129256326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).