cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate

C72H69F2N11O11 — CID 159716830

IUPACcis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate
SMILESC=C[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2)CC1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)C2=NN=CC2)CC1(F)F
InChIInChI=1S/C25H22F2N6O3.C24H24N2O5.C23H23N3O3/c26-25(27)14-33(24(35)19-6-9-30-32-19)10-7-22(25)36-21-4-3-16(11-17(21)13-28)20-12-18(5-8-29-20)31-23(34)15-1-2-15;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-2-15-12-20(15)23(27)26-22-13-17(5-8-25-22)16-3-4-21(18(11-16)14-24)29-19-6-9-28-10-7-19/h3-5,8-9,11-12,15,22H,1-2,6-7,10,14H2,(H,29,31,34);2-6,13-14,21H,7-12H2,1H3,(H,26,28);2-5,8,11,13,15,19-20H,1,6-7,9-10,12H2,(H,25,26,27)/t22-;;15-,20-/m0.1/s1
InChIKeyMZNPZIJONJUUTK-FGRHKIPVSA-N
MW1302.41 g/mol
LogP11.17
Rot. Bonds18

About cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate

cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate (PubChem CID 159716830) has the molecular formula C72H69F2N11O11 and a molecular weight of 1302.41 g/mol. Its IUPAC name is cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate.

Molecular Properties

Compound Namecis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate
PubChem CID159716830
Molecular FormulaC72H69F2N11O11
Molecular Weight1302.41 g/mol
Exact Mass1301.51
IUPAC Namecis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate
SMILESC=C[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2)CC1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)C2=NN=CC2)CC1(F)F
InChIInChI=1S/C25H22F2N6O3.C24H24N2O5.C23H23N3O3/c26-25(27)14-33(24(35)19-6-9-30-32-19)10-7-22(25)36-21-4-3-16(11-17(21)13-28)20-12-18(5-8-29-20)31-23(34)15-1-2-15;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-2-15-12-20(15)23(27)26-22-13-17(5-8-25-22)16-3-4-21(18(11-16)14-24)29-19-6-9-28-10-7-19/h3-5,8-9,11-12,15,22H,1-2,6-7,10,14H2,(H,29,31,34);2-6,13-14,21H,7-12H2,1H3,(H,26,28);2-5,8,11,13,15,19-20H,1,6-7,9-10,12H2,(H,25,26,27)/t22-;;15-,20-/m0.1/s1
InChIKeyMZNPZIJONJUUTK-FGRHKIPVSA-N
XLogP11.17
TPSA301.93 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.41
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate with MolForge

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Related Compounds

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
CID 121262267
2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
CID 121262269
(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244033
4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244035
tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 129244050
2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244052
(1R,2R)-N-[4-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyridin-2-yl]-2-(6-cyclopropylpyridin-3-yl)cyclopropane-1-carboxamide
CID 129244117
(1R,2R)-N-[4-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyridin-2-yl]-2-(6-cyclopropylpyridin-3-yl)cyclopropane-1-carboxamide
CID 129244119
(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(6-methoxypyridin-3-yl)cyclopropane-1-carboxamide
CID 129244236
(1R,2R)-N-[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(6-methoxypyridin-3-yl)cyclopropane-1-carboxamide
CID 129244237
trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 129244264
(1R,2R)-N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 129244307

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate?
The IUPAC name of cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate (CID 159716830) is cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate.
What is the SMILES notation for cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate?
The canonical SMILES for cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate is C=C[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2)CC1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)C2=NN=CC2)CC1(F)F.
What is the InChIKey of cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate?
The InChIKey is MZNPZIJONJUUTK-FGRHKIPVSA-N. The full InChI is InChI=1S/C25H22F2N6O3.C24H24N2O5.C23H23N3O3/c26-25(27)14-33(24(35)19-6-9-30-32-19)10-7-22(25)36-21-4-3-16(11-17(21)13-28)20-12-18(5-8-29-20)31-23(34)15-1-2-15;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-2-15-12-20(15)23(27)26-22-13-17(5-8-25-22)16-3-4-21(18(11-16)14-24)29-19-6-9-28-10-7-19/h3-5,8-9,11-12,15,22H,1-2,6-7,10,14H2,(H,29,31,34);2-6,13-14,21H,7-12H2,1H3,(H,26,28);2-5,8,11,13,15,19-20H,1,6-7,9-10,12H2,(H,25,26,27)/t22-;;15-,20-/m0.1/s1.
What are the key properties of cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate?
cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate has a molecular weight of 1302.41 g/mol, XLogP of 11.17, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-ethenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(4H-pyrazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate is sourced from PubChem (CID 159716830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).