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

C22H16F4N8O — CID 58936005

IUPAC5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCNC4)c(C(F)(F)F)c12
InChIInChI=1S/C22H16F4N8O/c23-9-1-3-13-12(7-9)20(33-31-13)30-18-10-5-6-27-8-15(10)28-19(29-18)11-2-4-14-16(21(35)34-32-14)17(11)22(24,25)26/h1-4,7,27H,5-6,8H2,(H2,32,34,35)(H2,28,29,30,31,33)
InChIKeyKDWCTEBFNFEAHM-UHFFFAOYSA-N
MW484.42 g/mol
LogP3.74
Rot. Bonds3

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

5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58936005) has the molecular formula C22H16F4N8O and a molecular weight of 484.42 g/mol. Its IUPAC name is 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58936005
Molecular FormulaC22H16F4N8O
Molecular Weight484.42 g/mol
Exact Mass484.14
IUPAC Name5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCNC4)c(C(F)(F)F)c12
InChIInChI=1S/C22H16F4N8O/c23-9-1-3-13-12(7-9)20(33-31-13)30-18-10-5-6-27-8-15(10)28-19(29-18)11-2-4-14-16(21(35)34-32-14)17(11)22(24,25)26/h1-4,7,27H,5-6,8H2,(H2,32,34,35)(H2,28,29,30,31,33)
InChIKeyKDWCTEBFNFEAHM-UHFFFAOYSA-N
XLogP3.74
TPSA127.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58936005) is 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-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]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-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)CCNC4)c(C(F)(F)F)c12.
What is the InChIKey of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is KDWCTEBFNFEAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N8O/c23-9-1-3-13-12(7-9)20(33-31-13)30-18-10-5-6-27-8-15(10)28-19(29-18)11-2-4-14-16(21(35)34-32-14)17(11)22(24,25)26/h1-4,7,27H,5-6,8H2,(H2,32,34,35)(H2,28,29,30,31,33).
What are the key properties of 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 484.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).