3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid

C24H21FN6O5 — CID 66759751

IUPAC3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
SMILESCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)N(CCC(=O)O)NC5)n3)ccc2o1
InChIInChI=1S/C24H21FN6O5/c1-35-23(34)20-9-14-8-15(4-5-19(14)36-20)29-24-26-12-17(25)22(30-24)28-16-3-2-13-11-27-31(18(13)10-16)7-6-21(32)33/h2-5,8-10,12,27H,6-7,11H2,1H3,(H,32,33)(H2,26,28,29,30)
InChIKeyKMHSKMHEPNVZBD-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.93
Rot. Bonds8

About 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid

3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid (PubChem CID 66759751) has the molecular formula C24H21FN6O5 and a molecular weight of 492.47 g/mol. Its IUPAC name is 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
PubChem CID66759751
Molecular FormulaC24H21FN6O5
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
SMILESCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)N(CCC(=O)O)NC5)n3)ccc2o1
InChIInChI=1S/C24H21FN6O5/c1-35-23(34)20-9-14-8-15(4-5-19(14)36-20)29-24-26-12-17(25)22(30-24)28-16-3-2-13-11-27-31(18(13)10-16)7-6-21(32)33/h2-5,8-10,12,27H,6-7,11H2,1H3,(H,32,33)(H2,26,28,29,30)
InChIKeyKMHSKMHEPNVZBD-UHFFFAOYSA-N
XLogP3.93
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid with MolForge

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Related Compounds

methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
methyl 5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-1-benzofuran-2-carboxylate
CID 123321949
4-N-(3,4-difluorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-6-yl)pyrimidine-2,4-diamine
CID 67277033
methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66759065
5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane
CID 91558535
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
CID 67233855
3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol
CID 67278124
[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
CID 22061014
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid (CID 66759751) is 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid is COC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)N(CCC(=O)O)NC5)n3)ccc2o1.
What is the InChIKey of 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid?
The InChIKey is KMHSKMHEPNVZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O5/c1-35-23(34)20-9-14-8-15(4-5-19(14)36-20)29-24-26-12-17(25)22(30-24)28-16-3-2-13-11-27-31(18(13)10-16)7-6-21(32)33/h2-5,8-10,12,27H,6-7,11H2,1H3,(H,32,33)(H2,26,28,29,30).
What are the key properties of 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid?
3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid has a molecular weight of 492.47 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 66759751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).