[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate

C27H25ClF3N9O5 — CID 176780358

IUPAC[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate
SMILES[2H]C([2H])(c1ncn(C)n1)n1c(=O)n(COC(=O)OC(C)C)/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C27H25ClF3N9O5/c1-14(2)45-27(43)44-13-40-24(33-22-6-16-9-36(3)34-21(16)7-17(22)28)38(10-15-5-19(30)20(31)8-18(15)29)25(41)39(26(40)42)11-23-32-12-37(4)35-23/h5-9,12,14H,10-11,13H2,1-4H3/b33-24-/i11D2
InChIKeyCTJHRIFZLXHCMN-LAEJNGJASA-N
MW650.01 g/mol
LogP2.75
Rot. Bonds8

About [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate

[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate (PubChem CID 176780358) has the molecular formula C27H25ClF3N9O5 and a molecular weight of 650.01 g/mol. Its IUPAC name is [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate
PubChem CID176780358
Molecular FormulaC27H25ClF3N9O5
Molecular Weight650.01 g/mol
Exact Mass649.17
IUPAC Name[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate
SMILES[2H]C([2H])(c1ncn(C)n1)n1c(=O)n(COC(=O)OC(C)C)/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C27H25ClF3N9O5/c1-14(2)45-27(43)44-13-40-24(33-22-6-16-9-36(3)34-21(16)7-17(22)28)38(10-15-5-19(30)20(31)8-18(15)29)25(41)39(26(40)42)11-23-32-12-37(4)35-23/h5-9,12,14H,10-11,13H2,1-4H3/b33-24-/i11D2
InChIKeyCTJHRIFZLXHCMN-LAEJNGJASA-N
XLogP2.75
TPSA145.35 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate 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 [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate?
The IUPAC name of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate (CID 176780358) is [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate is [2H]C([2H])(c1ncn(C)n1)n1c(=O)n(COC(=O)OC(C)C)/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O.
What is the InChIKey of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate?
The InChIKey is CTJHRIFZLXHCMN-LAEJNGJASA-N. The full InChI is InChI=1S/C27H25ClF3N9O5/c1-14(2)45-27(43)44-13-40-24(33-22-6-16-9-36(3)34-21(16)7-17(22)28)38(10-15-5-19(30)20(31)8-18(15)29)25(41)39(26(40)42)11-23-32-12-37(4)35-23/h5-9,12,14H,10-11,13H2,1-4H3/b33-24-/i11D2.
What are the key properties of [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate?
[2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate has a molecular weight of 650.01 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-2-methylindazol-5-yl)imino-5-[dideuterio-(1-methyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinan-1-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 176780358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).