N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide

C78H73F2N11O11 — CID 161418280

IUPACN-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)C2CCC(=O)N2)CC1(F)F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccco3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C27H25N3O3.C26H25F2N5O4.C25H23N3O4/c28-17-21-14-19(6-7-25(21)33-22-9-12-32-13-10-22)20-8-11-29-26(15-20)30-27(31)24-16-23(24)18-4-2-1-3-5-18;27-26(28)14-33(25(36)19-4-6-23(34)32-19)10-8-22(26)37-21-5-3-16(11-17(21)13-29)20-12-18(7-9-30-20)31-24(35)15-1-2-15;26-15-18-12-16(3-4-22(18)32-19-6-10-30-11-7-19)17-5-8-27-24(13-17)28-25(29)21-14-20(21)23-2-1-9-31-23/h1-8,11,14-15,22-24H,9-10,12-13,16H2,(H,29,30,31);3,5,7,9,11-12,15,19,22H,1-2,4,6,8,10,14H2,(H,32,34)(H,30,31,35);1-5,8-9,12-13,19-21H,6-7,10-11,14H2,(H,27,28,29)/t23-,24+;19?,22-;20-,21-/m001/s1
InChIKeyVWJQWHOINVEFCH-XSEPOJIKSA-N
MW1378.50 g/mol
LogP12.30
Rot. Bonds18

About N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide

N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 161418280) has the molecular formula C78H73F2N11O11 and a molecular weight of 1378.50 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID161418280
Molecular FormulaC78H73F2N11O11
Molecular Weight1378.50 g/mol
Exact Mass1377.55
IUPAC NameN-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)C2CCC(=O)N2)CC1(F)F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccco3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C27H25N3O3.C26H25F2N5O4.C25H23N3O4/c28-17-21-14-19(6-7-25(21)33-22-9-12-32-13-10-22)20-8-11-29-26(15-20)30-27(31)24-16-23(24)18-4-2-1-3-5-18;27-26(28)14-33(25(36)19-4-6-23(34)32-19)10-8-22(26)37-21-5-3-16(11-17(21)13-29)20-12-18(7-9-30-20)31-24(35)15-1-2-15;26-15-18-12-16(3-4-22(18)32-19-6-10-30-11-7-19)17-5-8-27-24(13-17)28-25(29)21-14-20(21)23-2-1-9-31-23/h1-8,11,14-15,22-24H,9-10,12-13,16H2,(H,29,30,31);3,5,7,9,11-12,15,19,22H,1-2,4,6,8,10,14H2,(H,32,34)(H,30,31,35);1-5,8-9,12-13,19-21H,6-7,10-11,14H2,(H,27,28,29)/t23-,24+;19?,22-;20-,21-/m001/s1
InChIKeyVWJQWHOINVEFCH-XSEPOJIKSA-N
XLogP12.30
TPSA306.04 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.50
LogP ≤ 512.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide (CID 161418280) is N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)C2CCC(=O)N2)CC1(F)F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccco3)c2)ccc1OC1CCOCC1.
What is the InChIKey of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is VWJQWHOINVEFCH-XSEPOJIKSA-N. The full InChI is InChI=1S/C27H25N3O3.C26H25F2N5O4.C25H23N3O4/c28-17-21-14-19(6-7-25(21)33-22-9-12-32-13-10-22)20-8-11-29-26(15-20)30-27(31)24-16-23(24)18-4-2-1-3-5-18;27-26(28)14-33(25(36)19-4-6-23(34)32-19)10-8-22(26)37-21-5-3-16(11-17(21)13-29)20-12-18(7-9-30-20)31-24(35)15-1-2-15;26-15-18-12-16(3-4-22(18)32-19-6-10-30-11-7-19)17-5-8-27-24(13-17)28-25(29)21-14-20(21)23-2-1-9-31-23/h1-8,11,14-15,22-24H,9-10,12-13,16H2,(H,29,30,31);3,5,7,9,11-12,15,19,22H,1-2,4,6,8,10,14H2,(H,32,34)(H,30,31,35);1-5,8-9,12-13,19-21H,6-7,10-11,14H2,(H,27,28,29)/t23-,24+;19?,22-;20-,21-/m001/s1.
What are the key properties of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?
N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 1378.50 g/mol, XLogP of 12.30, 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-[(4S)-3,3-difluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(furan-2-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161418280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).