tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide

C93H88F5N17O13 — CID 160740645

About tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide

tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 160740645) has the molecular formula C93H88F5N17O13 and a molecular weight of 1746.82 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 160740645
• Molecular Formula: C93H88F5N17O13
• Molecular Weight: 1746.82 g/mol
• Exact Mass: 1745.67
• IUPAC Name: tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)C(F)(F)C1.Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ccn2)n1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccno3)c2)ccc1OC1CCOCC1
• InChI: InChI=1S/C27H26F2N6O4.C26H28F2N4O4.C24H22N4O4.C16H12FN3O/c1-34-8-5-21(33-34)19-12-20(19)26(38)32-24-11-17(4-7-31-24)16-2-3-22(18(10-16)13-30)39-23-6-9-35(25(37)14-36)15-27(23,28)29;1-25(2,3)36-24(34)32-11-9-22(26(27,28)15-32)35-21-7-6-17(12-18(21)14-29)20-13-19(8-10-30-20)31-23(33)16-4-5-16;25-14-17-11-15(1-2-21(17)31-18-5-9-30-10-6-18)16-3-7-26-23(12-16)28-24(29)20-13-19(20)22-4-8-27-32-22;17-14-4-3-11(7-12(14)9-18)15-8-13(5-6-19-15)20-16(21)10-1-2-10/h2-5,7-8,10-11,19-20,23,36H,6,9,12,14-15H2,1H3,(H,31,32,38);6-8,10,12-13,16,22H,4-5,9,11,15H2,1-3H3,(H,30,31,33);1-4,7-8,11-12,18-20H,5-6,9-10,13H2,(H,26,28,29);3-8,10H,1-2H2,(H,19,20,21)/t19-,20-,23-;22-;19-,20-;/m001./s1
• InChIKey: RVNMCIDJPPMRJD-KXEASRFISA-N
• XLogP: 14.71
• TPSA: 413.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.82
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide (CID 160740645) is tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)C(F)(F)C1.Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ccn2)n1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccno3)c2)ccc1OC1CCOCC1.

What is the InChIKey of tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is RVNMCIDJPPMRJD-KXEASRFISA-N. The full InChI is InChI=1S/C27H26F2N6O4.C26H28F2N4O4.C24H22N4O4.C16H12FN3O/c1-34-8-5-21(33-34)19-12-20(19)26(38)32-24-11-17(4-7-31-24)16-2-3-22(18(10-16)13-30)39-23-6-9-35(25(37)14-36)15-27(23,28)29;1-25(2,3)36-24(34)32-11-9-22(26(27,28)15-32)35-21-7-6-17(12-18(21)14-29)20-13-19(8-10-30-20)31-23(33)16-4-5-16;25-14-17-11-15(1-2-21(17)31-18-5-9-30-10-6-18)16-3-7-26-23(12-16)28-24(29)20-13-19(20)22-4-8-27-32-22;17-14-4-3-11(7-12(14)9-18)15-8-13(5-6-19-15)20-16(21)10-1-2-10/h2-5,7-8,10-11,19-20,23,36H,6,9,12,14-15H2,1H3,(H,31,32,38);6-8,10,12-13,16,22H,4-5,9,11,15H2,1-3H3,(H,30,31,33);1-4,7-8,11-12,18-20H,5-6,9-10,13H2,(H,26,28,29);3-8,10H,1-2H2,(H,19,20,21)/t19-,20-,23-;22-;19-,20-;/m001./s1.

What are the key properties of tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide?

tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 1746.82 g/mol, XLogP of 14.71, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;N-[2-(3-cyano-4-fluorophenyl)-4-pyridinyl]cyclopropanecarboxamide;trans-(1S,2S)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 160740645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).