5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid

C27H30FN7O5 — CID 155369130

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(C(=O)O)nn3C)c2n1
InChIInChI=1S/C27H30FN7O5/c1-14(31-26(38)40-27(2,3)4)20-13-35-23(32-20)17(21-10-19(24(36)37)33-34(21)5)12-30-25(35)29-11-16-15-8-9-39-22(15)7-6-18(16)28/h6-7,10,12-14H,8-9,11H2,1-5H3,(H,29,30)(H,31,38)(H,36,37)
InChIKeyCUJSVMBPFAMUHJ-UHFFFAOYSA-N
MW551.58 g/mol
LogP4.10
Rot. Bonds7

About 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 155369130) has the molecular formula C27H30FN7O5 and a molecular weight of 551.58 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
PubChem CID155369130
Molecular FormulaC27H30FN7O5
Molecular Weight551.58 g/mol
Exact Mass551.23
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(C(=O)O)nn3C)c2n1
InChIInChI=1S/C27H30FN7O5/c1-14(31-26(38)40-27(2,3)4)20-13-35-23(32-20)17(21-10-19(24(36)37)33-34(21)5)12-30-25(35)29-11-16-15-8-9-39-22(15)7-6-18(16)28/h6-7,10,12-14H,8-9,11H2,1-5H3,(H,29,30)(H,31,38)(H,36,37)
InChIKeyCUJSVMBPFAMUHJ-UHFFFAOYSA-N
XLogP4.10
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid (CID 155369130) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid is CC(NC(=O)OC(C)(C)C)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(C(=O)O)nn3C)c2n1.
What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CUJSVMBPFAMUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O5/c1-14(31-26(38)40-27(2,3)4)20-13-35-23(32-20)17(21-10-19(24(36)37)33-34(21)5)12-30-25(35)29-11-16-15-8-9-39-22(15)7-6-18(16)28/h6-7,10,12-14H,8-9,11H2,1-5H3,(H,29,30)(H,31,38)(H,36,37).
What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 551.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 155369130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).