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

C29H29F4N9O6 — CID 175931589

IUPACmethyl (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
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(-n2cccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN9O4.C2HF3O2/c1-41-25(39)11-21(16-4-2-5-19(8-16)37-7-3-6-33-37)34-24(38)15-29-26(40)17-9-22(20-14-32-36-23(20)10-17)35-27-30-12-18(28)13-31-27;3-2(4,5)1(6)7/h2-10,14,18,21H,11-13,15H2,1H3,(H,29,40)(H,32,36)(H,34,38)(H2,30,31,35);(H,6,7)/t21-;/m0./s1
InChIKeyUMQNUFOQMNFAOF-BOXHHOBZSA-N
MW675.60 g/mol
LogP2.24
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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid

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 (PubChem CID 175931589) has the molecular formula C29H29F4N9O6 and a molecular weight of 675.60 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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid.

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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid
PubChem CID175931589
Molecular FormulaC29H29F4N9O6
Molecular Weight675.60 g/mol
Exact Mass675.22
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(-n2cccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN9O4.C2HF3O2/c1-41-25(39)11-21(16-4-2-5-19(8-16)37-7-3-6-33-37)34-24(38)15-29-26(40)17-9-22(20-14-32-36-23(20)10-17)35-27-30-12-18(28)13-31-27;3-2(4,5)1(6)7/h2-10,14,18,21H,11-13,15H2,1H3,(H,29,40)(H,32,36)(H,34,38)(H2,30,31,35);(H,6,7)/t21-;/m0./s1
InChIKeyUMQNUFOQMNFAOF-BOXHHOBZSA-N
XLogP2.24
TPSA204.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.60
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid?
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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid (CID 175931589) is 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.
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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid?
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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(-n2cccn2)c1.O=C(O)C(F)(F)F.
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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is UMQNUFOQMNFAOF-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H28FN9O4.C2HF3O2/c1-41-25(39)11-21(16-4-2-5-19(8-16)37-7-3-6-33-37)34-24(38)15-29-26(40)17-9-22(20-14-32-36-23(20)10-17)35-27-30-12-18(28)13-31-27;3-2(4,5)1(6)7/h2-10,14,18,21H,11-13,15H2,1H3,(H,29,40)(H,32,36)(H,34,38)(H2,30,31,35);(H,6,7)/t21-;/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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 675.60 g/mol, XLogP of 2.24, 9 rotatable bonds, 6 hydrogen bond donors, and 11 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-(3-pyrazol-1-ylphenyl)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175931589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).