(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C71H82F6N10O13S2 — CID 157205377

IUPAC(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccc1OC(C)C.Cc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccc1OC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N5O5S.C33H39N5O4S.2C2HF3O2/c1-4-43-30-21-25(12-15-29(30)44-23(2)3)32(38-27-13-14-28-24(20-27)16-17-36-33(28)35)34(40)37-22-26-10-6-7-11-31(26)45(41,42)39-18-8-5-9-19-39;1-22(2)42-29-14-11-25(19-23(29)3)31(37-27-12-13-28-24(20-27)15-16-35-32(28)34)33(39)36-21-26-9-5-6-10-30(26)43(40,41)38-17-7-4-8-18-38;2*3-2(4,5)1(6)7/h6-7,10-17,20-21,23,32,38H,4-5,8-9,18-19,22H2,1-3H3,(H2,35,36)(H,37,40);5-6,9-16,19-20,22,31,37H,4,7-8,17-18,21H2,1-3H3,(H2,34,35)(H,36,39);2*(H,6,7)/t32-;31-;;/m01../s1
InChIKeyNRVYYOPIRLCGBJ-CNMBZHLYSA-N
MW1461.62 g/mol
LogP12.47
Rot. Bonds22

About (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157205377) has the molecular formula C71H82F6N10O13S2 and a molecular weight of 1461.62 g/mol. Its IUPAC name is (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID157205377
Molecular FormulaC71H82F6N10O13S2
Molecular Weight1461.62 g/mol
Exact Mass1460.54
IUPAC Name(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccc1OC(C)C.Cc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccc1OC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N5O5S.C33H39N5O4S.2C2HF3O2/c1-4-43-30-21-25(12-15-29(30)44-23(2)3)32(38-27-13-14-28-24(20-27)16-17-36-33(28)35)34(40)37-22-26-10-6-7-11-31(26)45(41,42)39-18-8-5-9-19-39;1-22(2)42-29-14-11-25(19-23(29)3)31(37-27-12-13-28-24(20-27)15-16-35-32(28)34)33(39)36-21-26-9-5-6-10-30(26)43(40,41)38-17-7-4-8-18-38;2*3-2(4,5)1(6)7/h6-7,10-17,20-21,23,32,38H,4-5,8-9,18-19,22H2,1-3H3,(H2,35,36)(H,37,40);5-6,9-16,19-20,22,31,37H,4,7-8,17-18,21H2,1-3H3,(H2,34,35)(H,36,39);2*(H,6,7)/t32-;31-;;/m01../s1
InChIKeyNRVYYOPIRLCGBJ-CNMBZHLYSA-N
XLogP12.47
TPSA337.13 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.62
LogP ≤ 512.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69273380
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69274744
N-[2-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87762211
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide
CID 15947517
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 58789022
methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 69273594
2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 90097960
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 87699540
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
CID 10007730
2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 69293838
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
CID 58789056
2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide
CID 90783468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 157205377) is (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccc1OC(C)C.Cc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccc1OC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NRVYYOPIRLCGBJ-CNMBZHLYSA-N. The full InChI is InChI=1S/C34H41N5O5S.C33H39N5O4S.2C2HF3O2/c1-4-43-30-21-25(12-15-29(30)44-23(2)3)32(38-27-13-14-28-24(20-27)16-17-36-33(28)35)34(40)37-22-26-10-6-7-11-31(26)45(41,42)39-18-8-5-9-19-39;1-22(2)42-29-14-11-25(19-23(29)3)31(37-27-12-13-28-24(20-27)15-16-35-32(28)34)33(39)36-21-26-9-5-6-10-30(26)43(40,41)38-17-7-4-8-18-38;2*3-2(4,5)1(6)7/h6-7,10-17,20-21,23,32,38H,4-5,8-9,18-19,22H2,1-3H3,(H2,35,36)(H,37,40);5-6,9-16,19-20,22,31,37H,4,7-8,17-18,21H2,1-3H3,(H2,34,35)(H,36,39);2*(H,6,7)/t32-;31-;;/m01../s1.
What are the key properties of (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1461.62 g/mol, XLogP of 12.47, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-methyl-4-propan-2-yloxyphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157205377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).