trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

C75H73F2N13O13 — CID 158799422

About trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 158799422) has the molecular formula C75H73F2N13O13 and a molecular weight of 1402.48 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
• PubChem CID: 158799422
• Molecular Formula: C75H73F2N13O13
• Molecular Weight: 1402.48 g/mol
• Exact Mass: 1401.54
• IUPAC Name: trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ncn1.Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)n1.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccno3)c2)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H27F2N5O4.C24H22N4O4.C23H24N4O5/c1-34-9-7-23(33-34)21-13-22(21)27(38)32-20-4-2-3-17(12-20)18-5-6-24(19(11-18)14-31)39-25-8-10-35(26(37)15-36)16-28(25,29)30;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;1-2-31-23(29)18-10-17(18)22(28)27-21-11-19(25-13-26-21)14-3-4-20(15(9-14)12-24)32-16-5-7-30-8-6-16/h2-7,9,11-12,21-22,25,36H,8,10,13,15-16H2,1H3,(H,32,38);1-4,7-8,11-12,18-20H,5-6,9-10,13H2,(H,26,28,29);3-4,9,11,13,16-18H,2,5-8,10H2,1H3,(H,25,26,27,28)/t21-,22-,25-;19-,20-;17-,18-/m011/s1
• InChIKey: ITHFXGPDYROIIE-QENNUJGDSA-N
• XLogP: 9.93
• TPSA: 354.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.48
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (CID 158799422) is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ncn1.Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)n1.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccno3)c2)ccc1OC1CCOCC1.

What is the InChIKey of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

The InChIKey is ITHFXGPDYROIIE-QENNUJGDSA-N. The full InChI is InChI=1S/C28H27F2N5O4.C24H22N4O4.C23H24N4O5/c1-34-9-7-23(33-34)21-13-22(21)27(38)32-20-4-2-3-17(12-20)18-5-6-24(19(11-18)14-31)39-25-8-10-35(26(37)15-36)16-28(25,29)30;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;1-2-31-23(29)18-10-17(18)22(28)27-21-11-19(25-13-26-21)14-3-4-20(15(9-14)12-24)32-16-5-7-30-8-6-16/h2-7,9,11-12,21-22,25,36H,8,10,13,15-16H2,1H3,(H,32,38);1-4,7-8,11-12,18-20H,5-6,9-10,13H2,(H,26,28,29);3-4,9,11,13,16-18H,2,5-8,10H2,1H3,(H,25,26,27,28)/t21-,22-,25-;19-,20-;17-,18-/m011/s1.

What are the key properties of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?

trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 1402.48 g/mol, XLogP of 9.93, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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;trans-ethyl (1R,2R)-2-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 158799422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).