methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate

C25H24F5N7O5 — CID 168802549

IUPACmethyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C25H24F5N7O5/c1-41-22(39)7-17(12-2-3-16(27)20(6-12)42-25(28,29)30)35-21(38)11-31-23(40)13-4-18(15-10-34-37-19(15)5-13)36-24-32-8-14(26)9-33-24/h2-6,10,14,17H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,35,38)(H2,32,33,36)/t17-/m0/s1
InChIKeyXMSLAFBJGFYYBC-KRWDZBQOSA-N
MW597.50 g/mol
LogP2.46
Rot. Bonds9

About methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate

methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 168802549) has the molecular formula C25H24F5N7O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
PubChem CID168802549
Molecular FormulaC25H24F5N7O5
Molecular Weight597.50 g/mol
Exact Mass597.18
IUPAC Namemethyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C25H24F5N7O5/c1-41-22(39)7-17(12-2-3-16(27)20(6-12)42-25(28,29)30)35-21(38)11-31-23(40)13-4-18(15-10-34-37-19(15)5-13)36-24-32-8-14(26)9-33-24/h2-6,10,14,17H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,35,38)(H2,32,33,36)/t17-/m0/s1
InChIKeyXMSLAFBJGFYYBC-KRWDZBQOSA-N
XLogP2.46
TPSA158.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.50
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate
CID 168802562
methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid
CID 175931597
methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 168802586
methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid
CID 175931589
methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate
CID 168802587
methyl (3S)-3-[3-chloro-5-(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate
CID 168802533
(3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
CID 157046732
methyl (3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-3-[[2-[[6-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-4-carbonyl]amino]acetyl]amino]propanoate
CID 168802541
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
CID 142132110
methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 52505542
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate (CID 168802549) is methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is XMSLAFBJGFYYBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F5N7O5/c1-41-22(39)7-17(12-2-3-16(27)20(6-12)42-25(28,29)30)35-21(38)11-31-23(40)13-4-18(15-10-34-37-19(15)5-13)36-24-32-8-14(26)9-33-24/h2-6,10,14,17H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,35,38)(H2,32,33,36)/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 597.50 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 168802549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).