6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione

C20H16ClFN10O2 — CID 170795179

IUPAC6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccc(F)cc3)c(Cl)cc2n1
InChIInChI=1S/C20H16ClFN10O2/c1-30-9-12-6-16(14(21)7-15(12)27-30)23-18-24-19(33)32(10-17-25-28-29-26-17)20(34)31(18)8-11-2-4-13(22)5-3-11/h2-7,9H,8,10H2,1H3,(H,23,24,33)(H,25,26,28,29)
InChIKeyQJMLLKWXDKQVOT-UHFFFAOYSA-N
MW482.87 g/mol
LogP1.44
Rot. Bonds6

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (PubChem CID 170795179) has the molecular formula C20H16ClFN10O2 and a molecular weight of 482.87 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
PubChem CID170795179
Molecular FormulaC20H16ClFN10O2
Molecular Weight482.87 g/mol
Exact Mass482.11
IUPAC Name6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccc(F)cc3)c(Cl)cc2n1
InChIInChI=1S/C20H16ClFN10O2/c1-30-9-12-6-16(14(21)7-15(12)27-30)23-18-24-19(33)32(10-17-25-28-29-26-17)20(34)31(18)8-11-2-4-13(22)5-3-11/h2-7,9H,8,10H2,1H3,(H,23,24,33)(H,25,26,28,29)
InChIKeyQJMLLKWXDKQVOT-UHFFFAOYSA-N
XLogP1.44
TPSA141.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.87
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2-methyltetrazol-5-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 170676999
6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 162533924
6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,2-oxazol-3-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 170676996
6-[(6-chloro-2-methylindazol-5-yl)amino]-3-prop-2-ynyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 166047893
6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(2,5-dideuterio-2,3-dihydro-1,3-oxazol-4-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 170677020
1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate
CID 170676995
6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 177375214
2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 176755472
6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
CID 175989846
6-[(6-bromo-2-methylindazol-5-yl)amino]-3-(5-chloro-3-pyridinyl)-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 170023426
2-[2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 167601816
2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 176755466

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione (CID 170795179) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4nn[nH]n4)c(=O)n3Cc3ccc(F)cc3)c(Cl)cc2n1.
What is the InChIKey of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
The InChIKey is QJMLLKWXDKQVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN10O2/c1-30-9-12-6-16(14(21)7-15(12)27-30)23-18-24-19(33)32(10-17-25-28-29-26-17)20(34)31(18)8-11-2-4-13(22)5-3-11/h2-7,9H,8,10H2,1H3,(H,23,24,33)(H,25,26,28,29).
What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione?
6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione has a molecular weight of 482.87 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 170795179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).