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

C25H25ClF3N7O5 — CID 168802533

IUPACmethyl (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
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(O)CN2)c2cn[nH]c2c1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3N7O5/c1-41-22(39)7-18(12-2-14(25(27,28)29)6-15(26)3-12)34-21(38)11-30-23(40)13-4-19(17-10-33-36-20(17)5-13)35-24-31-8-16(37)9-32-24/h2-6,10,16,18,37H,7-9,11H2,1H3,(H,30,40)(H,33,36)(H,34,38)(H2,31,32,35)/t18-/m0/s1
InChIKeySKEPBROFUWRMJE-SFHVURJKSA-N
MW595.97 g/mol
LogP2.12
Rot. Bonds8

About 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

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 (PubChem CID 168802533) has the molecular formula C25H25ClF3N7O5 and a molecular weight of 595.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168802533
Molecular FormulaC25H25ClF3N7O5
Molecular Weight595.97 g/mol
Exact Mass595.16
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(O)CN2)c2cn[nH]c2c1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3N7O5/c1-41-22(39)7-18(12-2-14(25(27,28)29)6-15(26)3-12)34-21(38)11-30-23(40)13-4-19(17-10-33-36-20(17)5-13)35-24-31-8-16(37)9-32-24/h2-6,10,16,18,37H,7-9,11H2,1H3,(H,30,40)(H,33,36)(H,34,38)(H2,31,32,35)/t18-/m0/s1
InChIKeySKEPBROFUWRMJE-SFHVURJKSA-N
XLogP2.12
TPSA169.83 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.97
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate
CID 168802587
(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-[[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-[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-[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
(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
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 72950693
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 72948964
(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 86709949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(O)CN2)c2cn[nH]c2c1)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is SKEPBROFUWRMJE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClF3N7O5/c1-41-22(39)7-18(12-2-14(25(27,28)29)6-15(26)3-12)34-21(38)11-30-23(40)13-4-19(17-10-33-36-20(17)5-13)35-24-31-8-16(37)9-32-24/h2-6,10,16,18,37H,7-9,11H2,1H3,(H,30,40)(H,33,36)(H,34,38)(H2,31,32,35)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 595.97 g/mol, XLogP of 2.12, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168802533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).