N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide

C24H37F2N5O4 — CID 166156742

IUPACN-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIInChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h12-18,20,29,33H,6-9,11H2,1-5H3,(H,28,32)(H,30,34)/t12-,13-,14-,15-,16-,17+,20?/m0/s1
InChIKeyKASUVQPKCDYLLC-DUXABFRLSA-N
MW497.59 g/mol
LogP0.98
Rot. Bonds8

About N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide

N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide (PubChem CID 166156742) has the molecular formula C24H37F2N5O4 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide
PubChem CID166156742
Molecular FormulaC24H37F2N5O4
Molecular Weight497.59 g/mol
Exact Mass497.28
IUPAC NameN-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIInChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h12-18,20,29,33H,6-9,11H2,1-5H3,(H,28,32)(H,30,34)/t12-,13-,14-,15-,16-,17+,20?/m0/s1
InChIKeyKASUVQPKCDYLLC-DUXABFRLSA-N
XLogP0.98
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide (CID 166156742) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide is CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C.
What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide?
The InChIKey is KASUVQPKCDYLLC-DUXABFRLSA-N. The full InChI is InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h12-18,20,29,33H,6-9,11H2,1-5H3,(H,28,32)(H,30,34)/t12-,13-,14-,15-,16-,17+,20?/m0/s1.
What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide?
N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide has a molecular weight of 497.59 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 166156742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).