5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C29H22F4N8O — CID 58935943

IUPAC5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CN(Cc3ccccc3)CC4)c(C(F)(F)F)c12
InChIInChI=1S/C29H22F4N8O/c30-16-6-8-21-18(12-16)27(39-37-21)36-26-19-14-41(13-15-4-2-1-3-5-15)11-10-20(19)34-25(35-26)17-7-9-22-23(28(42)40-38-22)24(17)29(31,32)33/h1-9,12H,10-11,13-14H2,(H2,38,40,42)(H2,34,35,36,37,39)
InChIKeyMXHHCERSJRNZBD-UHFFFAOYSA-N
MW574.54 g/mol
LogP5.65
Rot. Bonds5

About 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935943) has the molecular formula C29H22F4N8O and a molecular weight of 574.54 g/mol. Its IUPAC name is 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935943
Molecular FormulaC29H22F4N8O
Molecular Weight574.54 g/mol
Exact Mass574.19
IUPAC Name5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CN(Cc3ccccc3)CC4)c(C(F)(F)F)c12
InChIInChI=1S/C29H22F4N8O/c30-16-6-8-21-18(12-16)27(39-37-21)36-26-19-14-41(13-15-4-2-1-3-5-15)11-10-20(19)34-25(35-26)17-7-9-22-23(28(42)40-38-22)24(17)29(31,32)33/h1-9,12H,10-11,13-14H2,(H2,38,40,42)(H2,34,35,36,37,39)
InChIKeyMXHHCERSJRNZBD-UHFFFAOYSA-N
XLogP5.65
TPSA118.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-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-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935943) is 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-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)CN(Cc3ccccc3)CC4)c(C(F)(F)F)c12.
What is the InChIKey of 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is MXHHCERSJRNZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N8O/c30-16-6-8-21-18(12-16)27(39-37-21)36-26-19-14-41(13-15-4-2-1-3-5-15)11-10-20(19)34-25(35-26)17-7-9-22-23(28(42)40-38-22)24(17)29(31,32)33/h1-9,12H,10-11,13-14H2,(H2,38,40,42)(H2,34,35,36,37,39).
What are the key properties of 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 574.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-benzyl-4-[(5-fluoro-1H-indazol-3-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).