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

C23H18F3N9O — CID 58935771

IUPAC5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-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]c(-c6cccnc6)n5)n3)CCCC4)c(C(F)(F)F)c12
InChIInChI=1S/C23H18F3N9O/c24-23(25,26)17-13(7-8-15-16(17)21(36)34-32-15)20-28-14-6-2-1-5-12(14)19(29-20)31-22-30-18(33-35-22)11-4-3-9-27-10-11/h3-4,7-10H,1-2,5-6H2,(H2,32,34,36)(H2,28,29,30,31,33,35)
InChIKeyBLOFHWMFVWXNNI-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.13
Rot. Bonds4

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

5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935771) has the molecular formula C23H18F3N9O and a molecular weight of 493.45 g/mol. Its IUPAC name is 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935771
Molecular FormulaC23H18F3N9O
Molecular Weight493.45 g/mol
Exact Mass493.16
IUPAC Name5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-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]c(-c6cccnc6)n5)n3)CCCC4)c(C(F)(F)F)c12
InChIInChI=1S/C23H18F3N9O/c24-23(25,26)17-13(7-8-15-16(17)21(36)34-32-15)20-28-14-6-2-1-5-12(14)19(29-20)31-22-30-18(33-35-22)11-4-3-9-27-10-11/h3-4,7-10H,1-2,5-6H2,(H2,32,34,36)(H2,28,29,30,31,33,35)
InChIKeyBLOFHWMFVWXNNI-UHFFFAOYSA-N
XLogP4.13
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-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-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935771) is 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-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-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-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]c(-c6cccnc6)n5)n3)CCCC4)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is BLOFHWMFVWXNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N9O/c24-23(25,26)17-13(7-8-15-16(17)21(36)34-32-15)20-28-14-6-2-1-5-12(14)19(29-20)31-22-30-18(33-35-22)11-4-3-9-27-10-11/h3-4,7-10H,1-2,5-6H2,(H2,32,34,36)(H2,28,29,30,31,33,35).
What are the key properties of 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 493.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).