5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C28H23F4N9O — CID 58936200

IUPAC5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESCN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccc5[nH][nH]c(=O)c5c4C(F)(F)F)nc23)CC1
InChIInChI=1S/C28H23F4N9O/c1-40-10-12-41(13-11-40)19-7-3-5-16-23(19)33-24(14-8-9-18-20(27(42)39-36-18)21(14)28(30,31)32)34-25(16)35-26-15-4-2-6-17(29)22(15)37-38-26/h2-9H,10-13H2,1H3,(H2,36,39,42)(H2,33,34,35,37,38)
InChIKeyRATPXLWKCBABLV-UHFFFAOYSA-N
MW577.55 g/mol
LogP5.00
Rot. Bonds4

About 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58936200) has the molecular formula C28H23F4N9O and a molecular weight of 577.55 g/mol. Its IUPAC name is 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58936200
Molecular FormulaC28H23F4N9O
Molecular Weight577.55 g/mol
Exact Mass577.20
IUPAC Name5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESCN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccc5[nH][nH]c(=O)c5c4C(F)(F)F)nc23)CC1
InChIInChI=1S/C28H23F4N9O/c1-40-10-12-41(13-11-40)19-7-3-5-16-23(19)33-24(14-8-9-18-20(27(42)39-36-18)21(14)28(30,31)32)34-25(16)35-26-15-4-2-6-17(29)22(15)37-38-26/h2-9H,10-13H2,1H3,(H2,36,39,42)(H2,33,34,35,37,38)
InChIKeyRATPXLWKCBABLV-UHFFFAOYSA-N
XLogP5.00
TPSA121.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58936200) is 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is CN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccc5[nH][nH]c(=O)c5c4C(F)(F)F)nc23)CC1.
What is the InChIKey of 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is RATPXLWKCBABLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N9O/c1-40-10-12-41(13-11-40)19-7-3-5-16-23(19)33-24(14-8-9-18-20(27(42)39-36-18)21(14)28(30,31)32)34-25(16)35-26-15-4-2-6-17(29)22(15)37-38-26/h2-9H,10-13H2,1H3,(H2,36,39,42)(H2,33,34,35,37,38).
What are the key properties of 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 577.55 g/mol, XLogP of 5.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(7-fluoro-1H-indazol-3-yl)amino]-8-(4-methylpiperazin-1-yl)quinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).