2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C20H16F5N7O — CID 155792061

IUPAC2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(F)c3F)nn2C)ccc2[nH]ncc12
InChIInChI=1S/C20H16F5N7O/c1-9-12-7-27-30-14(12)6-5-13(9)28-19-29-17(31-32(19)2)10-3-4-11(16(22)15(10)21)18(33)26-8-20(23,24)25/h3-7H,8H2,1-2H3,(H,26,33)(H,27,30)(H,28,29,31)
InChIKeyUKIMWEVBHZKMSO-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.98
Rot. Bonds5

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

2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155792061) has the molecular formula C20H16F5N7O and a molecular weight of 465.39 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID155792061
Molecular FormulaC20H16F5N7O
Molecular Weight465.39 g/mol
Exact Mass465.13
IUPAC Name2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(F)c3F)nn2C)ccc2[nH]ncc12
InChIInChI=1S/C20H16F5N7O/c1-9-12-7-27-30-14(12)6-5-13(9)28-19-29-17(31-32(19)2)10-3-4-11(16(22)15(10)21)18(33)26-8-20(23,24)25/h3-7H,8H2,1-2H3,(H,26,33)(H,27,30)(H,28,29,31)
InChIKeyUKIMWEVBHZKMSO-UHFFFAOYSA-N
XLogP3.98
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-ethyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 149342561
N-ethyl-2-methoxy-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139365795
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155792250
4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
CID 139366002
N-[5-(2-amino-4-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]-4-methyl-1H-indazol-5-amine
CID 167157745
N-(2-amino-2-methylpropyl)-4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]benzamide
CID 155792101
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyano-N-ethylbenzamide;4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3,5-difluorobenzamide;4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3-fluorobenzamide;4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 167579526
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 177157620
N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139348288
4-[5-[(4-ethyl-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 158284983
4-[5-[(4-ethyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-propan-2-ylbenzamide
CID 155792161

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 155792061) is 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1c(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(F)c3F)nn2C)ccc2[nH]ncc12.
What is the InChIKey of 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UKIMWEVBHZKMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N7O/c1-9-12-7-27-30-14(12)6-5-13(9)28-19-29-17(31-32(19)2)10-3-4-11(16(22)15(10)21)18(33)26-8-20(23,24)25/h3-7H,8H2,1-2H3,(H,26,33)(H,27,30)(H,28,29,31).
What are the key properties of 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 465.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155792061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).