(2S)-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 129256350

IUPAC(2S)-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)C3C[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+/m1/s1
InChIKeyYKVYPEJCUUULKG-GZFCLSQOSA-N
MW563.56 g/mol
LogP2.73
Rot. Bonds8

About (2S)-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

(2S)-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 129256350) has the molecular formula C29H27F2N5O5 and a molecular weight of 563.56 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID129256350
Molecular FormulaC29H27F2N5O5
Molecular Weight563.56 g/mol
Exact Mass563.20
IUPAC Name(2S)-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)C3C[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+/m1/s1
InChIKeyYKVYPEJCUUULKG-GZFCLSQOSA-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

Analyze (2S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 129256350) is (2S)-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 (2S)-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 (2S)-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)C3C[C@@H]3c3cccnc3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of (2S)-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-GZFCLSQOSA-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+/m1/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 129256350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).