4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide

C21H19ClF3N7O2 — CID 139365578

IUPAC4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C21H19ClF3N7O2/c1-10(21(23,24)25)27-19(33)12-5-4-11(8-16(12)34-3)18-29-20(32(2)31-18)28-15-7-6-14-13(17(15)22)9-26-30-14/h4-10H,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyUZUOYMCVRVYUFJ-UHFFFAOYSA-N
MW493.88 g/mol
LogP4.44
Rot. Bonds6

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 139365578) has the molecular formula C21H19ClF3N7O2 and a molecular weight of 493.88 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID139365578
Molecular FormulaC21H19ClF3N7O2
Molecular Weight493.88 g/mol
Exact Mass493.12
IUPAC Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C21H19ClF3N7O2/c1-10(21(23,24)25)27-19(33)12-5-4-11(8-16(12)34-3)18-29-20(32(2)31-18)28-15-7-6-14-13(17(15)22)9-26-30-14/h4-10H,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyUZUOYMCVRVYUFJ-UHFFFAOYSA-N
XLogP4.44
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide (CID 139365578) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC(C)C(F)(F)F.
What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is UZUOYMCVRVYUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2/c1-10(21(23,24)25)27-19(33)12-5-4-11(8-16(12)34-3)18-29-20(32(2)31-18)28-15-7-6-14-13(17(15)22)9-26-30-14/h4-10H,1-3H3,(H,26,30)(H,27,33)(H,28,29,31).
What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide?
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 493.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 139365578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).