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

C25H24BrF4N7O4 — CID 168802541

IUPACmethyl (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
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)cc2[nH]ncc12)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24BrF4N7O4/c1-41-22(39)7-19(12-2-13(25(28,29)30)4-14(26)3-12)36-21(38)11-31-23(40)17-5-16(6-20-18(17)10-34-37-20)35-24-32-8-15(27)9-33-24/h2-6,10,15,19H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,36,38)(H2,32,33,35)/t19-/m0/s1
InChIKeyQNWFOWWGJYIBSL-IBGZPJMESA-N
MW642.41 g/mol
LogP3.20
Rot. Bonds8

About 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

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 (PubChem CID 168802541) has the molecular formula C25H24BrF4N7O4 and a molecular weight of 642.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168802541
Molecular FormulaC25H24BrF4N7O4
Molecular Weight642.41 g/mol
Exact Mass641.10
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)cc2[nH]ncc12)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24BrF4N7O4/c1-41-22(39)7-19(12-2-13(25(28,29)30)4-14(26)3-12)36-21(38)11-31-23(40)17-5-16(6-20-18(17)10-34-37-20)35-24-32-8-15(27)9-33-24/h2-6,10,15,19H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,36,38)(H2,32,33,35)/t19-/m0/s1
InChIKeyQNWFOWWGJYIBSL-IBGZPJMESA-N
XLogP3.20
TPSA149.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.41
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[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
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
CID 157046731
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-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-[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-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 168802549
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
ethyl (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 86709948
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501
methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
CID 142132110

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)cc2[nH]ncc12)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is QNWFOWWGJYIBSL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24BrF4N7O4/c1-41-22(39)7-19(12-2-13(25(28,29)30)4-14(26)3-12)36-21(38)11-31-23(40)17-5-16(6-20-18(17)10-34-37-20)35-24-32-8-15(27)9-33-24/h2-6,10,15,19H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,36,38)(H2,32,33,35)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168802541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).