[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide

C100H102F8N17O22P — CID 158359772

About [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide

[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (PubChem CID 158359772) has the molecular formula C100H102F8N17O22P and a molecular weight of 2076.97 g/mol. Its IUPAC name is [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 158359772
• Molecular Formula: C100H102F8N17O22P
• Molecular Weight: 2076.97 g/mol
• Exact Mass: 2075.70
• IUPAC Name: [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
• SMILES: C[C@@H](N)C(=O)OCC(=O)N1CC[C@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)C(F)(F)C1.C[C@H](N)C(=O)OCC(=O)N1CC[C@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)C(F)(F)C1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)COP(=O)(O)O)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
• InChI: InChI=1S/2C26H27F2N5O5.C25H25F2N3O5.C23H23F2N4O7P/c2*1-15(30)25(36)37-13-23(34)33-9-7-22(26(27,28)14-33)38-21-5-4-17(10-18(21)12-29)20-11-19(6-8-31-20)32-24(35)16-2-3-16;26-25(27)14-30(24(34)20(32)13-31)9-8-22(25)35-21-7-6-17(10-18(21)12-28)16-2-1-3-19(11-16)29-23(33)15-4-5-15;24-23(25)13-29(21(30)12-35-37(32,33)34)8-6-20(23)36-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(31)14-1-2-14/h2*4-6,8,10-11,15-16,22H,2-3,7,9,13-14,30H2,1H3,(H,31,32,35);1-3,6-7,10-11,15,20,22,31-32H,4-5,8-9,13-14H2,(H,29,33);3-5,7,9-10,14,20H,1-2,6,8,12-13H2,(H,27,28,31)(H2,32,33,34)/t15-,22+;15-,22-;20-,22-;20-/m1000/s1
• InChIKey: GTICMOYPBKNCOY-INAFEYNYSA-N
• XLogP: 10.18
• TPSA: 580.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.97
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (CID 158359772) is [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is C[C@@H](N)C(=O)OCC(=O)N1CC[C@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)C(F)(F)C1.C[C@H](N)C(=O)OCC(=O)N1CC[C@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)C(F)(F)C1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)COP(=O)(O)O)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.

What is the InChIKey of [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?

The InChIKey is GTICMOYPBKNCOY-INAFEYNYSA-N. The full InChI is InChI=1S/2C26H27F2N5O5.C25H25F2N3O5.C23H23F2N4O7P/c2*1-15(30)25(36)37-13-23(34)33-9-7-22(26(27,28)14-33)38-21-5-4-17(10-18(21)12-29)20-11-19(6-8-31-20)32-24(35)16-2-3-16;26-25(27)14-30(24(34)20(32)13-31)9-8-22(25)35-21-7-6-17(10-18(21)12-28)16-2-1-3-19(11-16)29-23(33)15-4-5-15;24-23(25)13-29(21(30)12-35-37(32,33)34)8-6-20(23)36-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(31)14-1-2-14/h2*4-6,8,10-11,15-16,22H,2-3,7,9,13-14,30H2,1H3,(H,31,32,35);1-3,6-7,10-11,15,20,22,31-32H,4-5,8-9,13-14H2,(H,29,33);3-5,7,9-10,14,20H,1-2,6,8,12-13H2,(H,27,28,31)(H2,32,33,34)/t15-,22+;15-,22-;20-,22-;20-/m1000/s1.

What are the key properties of [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?

[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 2076.97 g/mol, XLogP of 10.18, 31 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate;[2-[(4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate;N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 158359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).