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

C21H14ClF3N6O2 — CID 166047893

IUPAC6-[(6-chloro-2-methylindazol-5-yl)amino]-3-prop-2-ynyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESC#CCn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C21H14ClF3N6O2/c1-3-4-30-20(32)27-19(26-18-6-12-9-29(2)28-17(12)7-13(18)22)31(21(30)33)10-11-5-15(24)16(25)8-14(11)23/h1,5-9H,4,10H2,2H3,(H,26,27,32)
InChIKeySUBHIGNLQPEKOC-UHFFFAOYSA-N
MW474.83 g/mol
LogP2.79
Rot. Bonds5

About 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

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 (PubChem CID 166047893) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(6-chloro-2-methylindazol-5-yl)amino]-3-prop-2-ynyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID166047893
Molecular FormulaC21H14ClF3N6O2
Molecular Weight474.83 g/mol
Exact Mass474.08
IUPAC Name6-[(6-chloro-2-methylindazol-5-yl)amino]-3-prop-2-ynyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESC#CCn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C21H14ClF3N6O2/c1-3-4-30-20(32)27-19(26-18-6-12-9-29(2)28-17(12)7-13(18)22)31(21(30)33)10-11-5-15(24)16(25)8-14(11)23/h1,5-9H,4,10H2,2H3,(H,26,27,32)
InChIKeySUBHIGNLQPEKOC-UHFFFAOYSA-N
XLogP2.79
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O.
What is the InChIKey of 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?
The InChIKey is SUBHIGNLQPEKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c1-3-4-30-20(32)27-19(26-18-6-12-9-29(2)28-17(12)7-13(18)22)31(21(30)33)10-11-5-15(24)16(25)8-14(11)23/h1,5-9H,4,10H2,2H3,(H,26,27,32).
What are the key properties of 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?
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 has a molecular weight of 474.83 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166047893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).