(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane

C27H31ClF3N5O3 — CID 167521891

IUPAC(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane
SMILESCC1CC1.C[C@H]1[C@@H](C(=O)NC(C#N)c2cncc3cccc(Cl)c23)N(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C23H23ClF3N5O3.C4H8/c1-12-19(32(11-22(12,2)3)17(33)10-30-21(35)23(25,26)27)20(34)31-16(7-28)14-9-29-8-13-5-4-6-15(24)18(13)14;1-4-2-3-4/h4-6,8-9,12,16,19H,10-11H2,1-3H3,(H,30,35)(H,31,34);4H,2-3H2,1H3/t12-,16?,19-;/m0./s1
InChIKeyMSWJIWBCAFOICO-OIAXANSUSA-N
MW566.02 g/mol
LogP4.54
Rot. Bonds5

About (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane

(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane (PubChem CID 167521891) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane.

Molecular Properties

Compound Name(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane
PubChem CID167521891
Molecular FormulaC27H31ClF3N5O3
Molecular Weight566.02 g/mol
Exact Mass565.21
IUPAC Name(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane
SMILESCC1CC1.C[C@H]1[C@@H](C(=O)NC(C#N)c2cncc3cccc(Cl)c23)N(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C23H23ClF3N5O3.C4H8/c1-12-19(32(11-22(12,2)3)17(33)10-30-21(35)23(25,26)27)20(34)31-16(7-28)14-9-29-8-13-5-4-6-15(24)18(13)14;1-4-2-3-4/h4-6,8-9,12,16,19H,10-11H2,1-3H3,(H,30,35)(H,31,34);4H,2-3H2,1H3/t12-,16?,19-;/m0./s1
InChIKeyMSWJIWBCAFOICO-OIAXANSUSA-N
XLogP4.54
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.02
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane with MolForge

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Related Compounds

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US20240218021, Example 509
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US20240218021, Example 665
CID 172056457
(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
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(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 59369778
(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
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(2S,4S)-1-[2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
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2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone
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(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,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane?
The IUPAC name of (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane (CID 167521891) is (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane.
What is the SMILES notation for (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane?
The canonical SMILES for (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane is CC1CC1.C[C@H]1[C@@H](C(=O)NC(C#N)c2cncc3cccc(Cl)c23)N(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane?
The InChIKey is MSWJIWBCAFOICO-OIAXANSUSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3.C4H8/c1-12-19(32(11-22(12,2)3)17(33)10-30-21(35)23(25,26)27)20(34)31-16(7-28)14-9-29-8-13-5-4-6-15(24)18(13)14;1-4-2-3-4/h4-6,8-9,12,16,19H,10-11H2,1-3H3,(H,30,35)(H,31,34);4H,2-3H2,1H3/t12-,16?,19-;/m0./s1.
What are the key properties of (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane?
(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane has a molecular weight of 566.02 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane is sourced from PubChem (CID 167521891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).