(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid

C37H37F7N6O5 — CID 170588353

IUPAC(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
SMILESCN1CCN(Cc2cc(N3CCOC[C@@H]3C(F)(F)F)cc(F)c2C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)ccn(C)c4=O)nccc23)C(=O)O)CC1
InChIInChI=1S/C37H37F7N6O5/c1-47-10-12-49(13-11-47)19-22-16-23(50-14-15-55-20-29(50)37(42,43)44)18-27(38)30(22)33(51)46-28(35(53)54)17-21-4-3-5-25-24(21)6-8-45-32(25)31-26(36(39,40)41)7-9-48(2)34(31)52/h3-9,16,18,28-29H,10-15,17,19-20H2,1-2H3,(H,46,51)(H,53,54)/t28-,29+/m0/s1
InChIKeyGDOHKMWFTMKZTM-URLMMPGGSA-N
MW778.73 g/mol
LogP4.70
Rot. Bonds9

About (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid

(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid (PubChem CID 170588353) has the molecular formula C37H37F7N6O5 and a molecular weight of 778.73 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
PubChem CID170588353
Molecular FormulaC37H37F7N6O5
Molecular Weight778.73 g/mol
Exact Mass778.27
IUPAC Name(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
SMILESCN1CCN(Cc2cc(N3CCOC[C@@H]3C(F)(F)F)cc(F)c2C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)ccn(C)c4=O)nccc23)C(=O)O)CC1
InChIInChI=1S/C37H37F7N6O5/c1-47-10-12-49(13-11-47)19-22-16-23(50-14-15-55-20-29(50)37(42,43)44)18-27(38)30(22)33(51)46-28(35(53)54)17-21-4-3-5-25-24(21)6-8-45-32(25)31-26(36(39,40)41)7-9-48(2)34(31)52/h3-9,16,18,28-29H,10-15,17,19-20H2,1-2H3,(H,46,51)(H,53,54)/t28-,29+/m0/s1
InChIKeyGDOHKMWFTMKZTM-URLMMPGGSA-N
XLogP4.70
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid (CID 170588353) is (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid is CN1CCN(Cc2cc(N3CCOC[C@@H]3C(F)(F)F)cc(F)c2C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)ccn(C)c4=O)nccc23)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
The InChIKey is GDOHKMWFTMKZTM-URLMMPGGSA-N. The full InChI is InChI=1S/C37H37F7N6O5/c1-47-10-12-49(13-11-47)19-22-16-23(50-14-15-55-20-29(50)37(42,43)44)18-27(38)30(22)33(51)46-28(35(53)54)17-21-4-3-5-25-24(21)6-8-45-32(25)31-26(36(39,40)41)7-9-48(2)34(31)52/h3-9,16,18,28-29H,10-15,17,19-20H2,1-2H3,(H,46,51)(H,53,54)/t28-,29+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid has a molecular weight of 778.73 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 170588353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).