N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide

C71H72F2N10O12 — CID 161400884

About N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide

N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide (PubChem CID 161400884) has the molecular formula C71H72F2N10O12 and a molecular weight of 1295.41 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 161400884
• Molecular Formula: C71H72F2N10O12
• Molecular Weight: 1295.41 g/mol
• Exact Mass: 1294.53
• IUPAC Name: N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide
• SMILES: C[C@@H]1C[C@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(C#N)c2)c1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C=O)C[C@H]1F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C3OCCO3)c2)ccc1OC1CCOCC1
• InChI: InChI=1S/C25H26FN3O4.C24H25N3O5.C22H21FN4O3/c1-15-9-20(15)25(32)28-19-4-2-3-16(11-19)17-5-6-22(18(10-17)12-27)33-23-7-8-29(13-21(23)26)24(31)14-30;25-14-17-11-15(1-2-21(17)32-18-4-7-29-8-5-18)16-3-6-26-22(12-16)27-23(28)19-13-20(19)24-30-9-10-31-24;23-18-12-27(13-28)8-6-21(18)30-20-4-3-15(9-16(20)11-24)19-10-17(5-7-25-19)26-22(29)14-1-2-14/h2-6,10-11,15,20-21,23,30H,7-9,13-14H2,1H3,(H,28,32);1-3,6,11-12,18-20,24H,4-5,7-10,13H2,(H,26,27,28);3-5,7,9-10,13-14,18,21H,1-2,6,8,12H2,(H,25,26,29)/t15-,20-,21-,23+;19-,20-;18-,21+/m111/s1
• InChIKey: VUFKAIWDNDIWTK-HZUQRDMVSA-N
• XLogP: 9.17
• TPSA: 300.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.41
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide (CID 161400884) is N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(C#N)c2)c1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C=O)C[C@H]1F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C3OCCO3)c2)ccc1OC1CCOCC1.

What is the InChIKey of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?

The InChIKey is VUFKAIWDNDIWTK-HZUQRDMVSA-N. The full InChI is InChI=1S/C25H26FN3O4.C24H25N3O5.C22H21FN4O3/c1-15-9-20(15)25(32)28-19-4-2-3-16(11-19)17-5-6-22(18(10-17)12-27)33-23-7-8-29(13-21(23)26)24(31)14-30;25-14-17-11-15(1-2-21(17)32-18-4-7-29-8-5-18)16-3-6-26-22(12-16)27-23(28)19-13-20(19)24-30-9-10-31-24;23-18-12-27(13-28)8-6-21(18)30-20-4-3-15(9-16(20)11-24)19-10-17(5-7-25-19)26-22(29)14-1-2-14/h2-6,10-11,15,20-21,23,30H,7-9,13-14H2,1H3,(H,28,32);1-3,6,11-12,18-20,24H,4-5,7-10,13H2,(H,26,27,28);3-5,7,9-10,13-14,18,21H,1-2,6,8,12H2,(H,25,26,29)/t15-,20-,21-,23+;19-,20-;18-,21+/m111/s1.

What are the key properties of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?

N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 1295.41 g/mol, XLogP of 9.17, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-formylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-methylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 161400884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).