(2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

C27H29ClF5N5O3 — CID 167522539

IUPAC(2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)[C@H](C(=O)NC(C#N)c3cncc4c(F)c(F)cc(Cl)c34)C21
InChIInChI=1S/C23H19ClF5N5O3.C4H10/c1-22(2)11-8-34(15(35)7-32-21(37)23(27,28)29)19(17(11)22)20(36)33-14(4-30)9-5-31-6-10-16(9)12(24)3-13(25)18(10)26;1-4(2)3/h3,5-6,11,14,17,19H,7-8H2,1-2H3,(H,32,37)(H,33,36);4H,1-3H3/t11?,14?,17?,19-;/m0./s1
InChIKeyZNLJHAUONYWXLE-PIYUORAMSA-N
MW602.00 g/mol
LogP4.67
Rot. Bonds5

About (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

(2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (PubChem CID 167522539) has the molecular formula C27H29ClF5N5O3 and a molecular weight of 602.00 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.

Molecular Properties

Compound Name(2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
PubChem CID167522539
Molecular FormulaC27H29ClF5N5O3
Molecular Weight602.00 g/mol
Exact Mass601.19
IUPAC Name(2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)[C@H](C(=O)NC(C#N)c3cncc4c(F)c(F)cc(Cl)c34)C21
InChIInChI=1S/C23H19ClF5N5O3.C4H10/c1-22(2)11-8-34(15(35)7-32-21(37)23(27,28)29)19(17(11)22)20(36)33-14(4-30)9-5-31-6-10-16(9)12(24)3-13(25)18(10)26;1-4(2)3/h3,5-6,11,14,17,19H,7-8H2,1-2H3,(H,32,37)(H,33,36);4H,1-3H3/t11?,14?,17?,19-;/m0./s1
InChIKeyZNLJHAUONYWXLE-PIYUORAMSA-N
XLogP4.67
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.00
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane with MolForge

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Related Compounds

US20240336610, Example 22
CID 167451192
US20240336610, Example 29
CID 167451200
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175639619
(1R,2S,5S)-N-[(1S,2S)-2-amino-1-isoquinolin-4-yl-2-sulfanylethyl]-3-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646725
(1R,2S,5S)-N-[(1S)-2-amino-1-(8-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646728
(1R,2S,5S)-N-[(1S)-2-amino-1-(5-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646729
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 140227766
(2S,4S)-1-[2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 156364066
2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone
CID 156380855
(4S)-1-[2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 156380857

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The IUPAC name of (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (CID 167522539) is (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.
What is the SMILES notation for (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The canonical SMILES for (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)[C@H](C(=O)NC(C#N)c3cncc4c(F)c(F)cc(Cl)c34)C21.
What is the InChIKey of (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The InChIKey is ZNLJHAUONYWXLE-PIYUORAMSA-N. The full InChI is InChI=1S/C23H19ClF5N5O3.C4H10/c1-22(2)11-8-34(15(35)7-32-21(37)23(27,28)29)19(17(11)22)20(36)33-14(4-30)9-5-31-6-10-16(9)12(24)3-13(25)18(10)26;1-4(2)3/h3,5-6,11,14,17,19H,7-8H2,1-2H3,(H,32,37)(H,33,36);4H,1-3H3/t11?,14?,17?,19-;/m0./s1.
What are the key properties of (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
(2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane has a molecular weight of 602.00 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloro-7,8-difluoroisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is sourced from PubChem (CID 167522539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).