5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C22H15F4N7O — CID 58935921

IUPAC5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCC4)c(C(F)(F)F)c12
InChIInChI=1S/C22H15F4N7O/c23-9-4-6-14-12(8-9)20(32-30-14)29-18-10-2-1-3-13(10)27-19(28-18)11-5-7-15-16(21(34)33-31-15)17(11)22(24,25)26/h4-8H,1-3H2,(H2,31,33,34)(H2,27,28,29,30,32)
InChIKeyVTWPYXGVAXAFEQ-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.58
Rot. Bonds3

About 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935921) has the molecular formula C22H15F4N7O and a molecular weight of 469.40 g/mol. Its IUPAC name is 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935921
Molecular FormulaC22H15F4N7O
Molecular Weight469.40 g/mol
Exact Mass469.13
IUPAC Name5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCC4)c(C(F)(F)F)c12
InChIInChI=1S/C22H15F4N7O/c23-9-4-6-14-12(8-9)20(32-30-14)29-18-10-2-1-3-13(10)27-19(28-18)11-5-7-15-16(21(34)33-31-15)17(11)22(24,25)26/h4-8H,1-3H2,(H2,31,33,34)(H2,27,28,29,30,32)
InChIKeyVTWPYXGVAXAFEQ-UHFFFAOYSA-N
XLogP4.58
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935921) is 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCC4)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is VTWPYXGVAXAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O/c23-9-4-6-14-12(8-9)20(32-30-14)29-18-10-2-1-3-13(10)27-19(28-18)11-5-7-15-16(21(34)33-31-15)17(11)22(24,25)26/h4-8H,1-3H2,(H2,31,33,34)(H2,27,28,29,30,32).
What are the key properties of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 469.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).