5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C23H16F5N7O — CID 58935877

IUPAC5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6c(F)cc(F)cc56)n3)CCCC4)c(C(F)(F)F)c12
InChIInChI=1S/C23H16F5N7O/c24-9-7-12-18(13(25)8-9)33-34-21(12)31-19-10-3-1-2-4-14(10)29-20(30-19)11-5-6-15-16(22(36)35-32-15)17(11)23(26,27)28/h5-8H,1-4H2,(H2,32,35,36)(H2,29,30,31,33,34)
InChIKeyQLCGNQUPWRKOLZ-UHFFFAOYSA-N
MW501.42 g/mol
LogP5.11
Rot. Bonds3

About 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935877) has the molecular formula C23H16F5N7O and a molecular weight of 501.42 g/mol. Its IUPAC name is 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935877
Molecular FormulaC23H16F5N7O
Molecular Weight501.42 g/mol
Exact Mass501.13
IUPAC Name5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6c(F)cc(F)cc56)n3)CCCC4)c(C(F)(F)F)c12
InChIInChI=1S/C23H16F5N7O/c24-9-7-12-18(13(25)8-9)33-34-21(12)31-19-10-3-1-2-4-14(10)29-20(30-19)11-5-6-15-16(22(36)35-32-15)17(11)23(26,27)28/h5-8H,1-4H2,(H2,32,35,36)(H2,29,30,31,33,34)
InChIKeyQLCGNQUPWRKOLZ-UHFFFAOYSA-N
XLogP5.11
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-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-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935877) is 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6c(F)cc(F)cc56)n3)CCCC4)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is QLCGNQUPWRKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N7O/c24-9-7-12-18(13(25)8-9)33-34-21(12)31-19-10-3-1-2-4-14(10)29-20(30-19)11-5-6-15-16(22(36)35-32-15)17(11)23(26,27)28/h5-8H,1-4H2,(H2,32,35,36)(H2,29,30,31,33,34).
What are the key properties of 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 501.42 g/mol, XLogP of 5.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).