N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H32F3N5O5 — CID 167482319

IUPACN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3C(C2C(=O)NC(C#N)CC2CCCNC2=O)C3(C)C)CC1
InChIInChI=1S/C24H32F3N5O5/c1-22(2)14-11-32(20(35)17(23(37-3)6-7-23)31-21(36)24(25,26)27)16(15(14)22)19(34)30-13(10-28)9-12-5-4-8-29-18(12)33/h12-17H,4-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)
InChIKeyKWZNLIQSHSICGL-UHFFFAOYSA-N
MW527.54 g/mol
LogP0.62
Rot. Bonds8

About N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167482319) has the molecular formula C24H32F3N5O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167482319
Molecular FormulaC24H32F3N5O5
Molecular Weight527.54 g/mol
Exact Mass527.24
IUPAC NameN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3C(C2C(=O)NC(C#N)CC2CCCNC2=O)C3(C)C)CC1
InChIInChI=1S/C24H32F3N5O5/c1-22(2)14-11-32(20(35)17(23(37-3)6-7-23)31-21(36)24(25,26)27)16(15(14)22)19(34)30-13(10-28)9-12-5-4-8-29-18(12)33/h12-17H,4-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)
InChIKeyKWZNLIQSHSICGL-UHFFFAOYSA-N
XLogP0.62
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167482319) is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3C(C2C(=O)NC(C#N)CC2CCCNC2=O)C3(C)C)CC1.
What is the InChIKey of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KWZNLIQSHSICGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O5/c1-22(2)14-11-32(20(35)17(23(37-3)6-7-23)31-21(36)24(25,26)27)16(15(14)22)19(34)30-13(10-28)9-12-5-4-8-29-18(12)33/h12-17H,4-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36).
What are the key properties of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167482319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).