cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide

C76H77F2N13O13 — CID 159192419

IUPACcis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide
SMILESCC1=NCC(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)[C@H](F)C2)=N1.CCCNC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3C(=O)O)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C26H25FN6O3.C25H24FN3O6.C25H28N4O4/c1-15-30-13-22(31-15)26(35)33-9-7-24(20(27)14-33)36-23-5-4-17(10-18(23)12-28)21-11-19(6-8-29-21)32-25(34)16-2-3-16;26-20-12-29(23(31)13-30)7-6-22(20)35-21-5-4-15(8-16(21)11-27)14-2-1-3-17(9-14)28-24(32)18-10-19(18)25(33)34;1-2-8-28-24(30)20-14-21(20)25(31)29-23-13-17(5-9-27-23)16-3-4-22(18(12-16)15-26)33-19-6-10-32-11-7-19/h4-6,8,10-11,16,20,24H,2-3,7,9,13-14H2,1H3,(H,29,32,34);1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32)(H,33,34);3-5,9,12-13,19-21H,2,6-8,10-11,14H2,1H3,(H,28,30)(H,27,29,31)/t20-,24+;18-,19+,20-,22+;20-,21-/m111/s1
InChIKeyKOGGQEMUGBANLZ-NIXUNXQLSA-N
MW1418.53 g/mol
LogP8.63
Rot. Bonds21

About cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide

cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide (PubChem CID 159192419) has the molecular formula C76H77F2N13O13 and a molecular weight of 1418.53 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide
PubChem CID159192419
Molecular FormulaC76H77F2N13O13
Molecular Weight1418.53 g/mol
Exact Mass1417.57
IUPAC Namecis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide
SMILESCC1=NCC(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)[C@H](F)C2)=N1.CCCNC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3C(=O)O)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C26H25FN6O3.C25H24FN3O6.C25H28N4O4/c1-15-30-13-22(31-15)26(35)33-9-7-24(20(27)14-33)36-23-5-4-17(10-18(23)12-28)21-11-19(6-8-29-21)32-25(34)16-2-3-16;26-20-12-29(23(31)13-30)7-6-22(20)35-21-5-4-15(8-16(21)11-27)14-2-1-3-17(9-14)28-24(32)18-10-19(18)25(33)34;1-2-8-28-24(30)20-14-21(20)25(31)29-23-13-17(5-9-27-23)16-3-4-22(18(12-16)15-26)33-19-6-10-32-11-7-19/h4-6,8,10-11,16,20,24H,2-3,7,9,13-14H2,1H3,(H,29,32,34);1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32)(H,33,34);3-5,9,12-13,19-21H,2,6-8,10-11,14H2,1H3,(H,28,30)(H,27,29,31)/t20-,24+;18-,19+,20-,22+;20-,21-/m111/s1
InChIKeyKOGGQEMUGBANLZ-NIXUNXQLSA-N
XLogP8.63
TPSA373.34 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001418.53
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide?
The IUPAC name of cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide (CID 159192419) is cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide is CC1=NCC(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)[C@H](F)C2)=N1.CCCNC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3C(=O)O)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide?
The InChIKey is KOGGQEMUGBANLZ-NIXUNXQLSA-N. The full InChI is InChI=1S/C26H25FN6O3.C25H24FN3O6.C25H28N4O4/c1-15-30-13-22(31-15)26(35)33-9-7-24(20(27)14-33)36-23-5-4-17(10-18(23)12-28)21-11-19(6-8-29-21)32-25(34)16-2-3-16;26-20-12-29(23(31)13-30)7-6-22(20)35-21-5-4-15(8-16(21)11-27)14-2-1-3-17(9-14)28-24(32)18-10-19(18)25(33)34;1-2-8-28-24(30)20-14-21(20)25(31)29-23-13-17(5-9-27-23)16-3-4-22(18(12-16)15-26)33-19-6-10-32-11-7-19/h4-6,8,10-11,16,20,24H,2-3,7,9,13-14H2,1H3,(H,29,32,34);1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32)(H,33,34);3-5,9,12-13,19-21H,2,6-8,10-11,14H2,1H3,(H,28,30)(H,27,29,31)/t20-,24+;18-,19+,20-,22+;20-,21-/m111/s1.
What are the key properties of cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide?
cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide has a molecular weight of 1418.53 g/mol, XLogP of 8.63, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-1-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-N-propylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 159192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).