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

C19H18F3N7O — CID 139366002

IUPAC4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCn1nc(C2=CC=C(C(=O)NCC(F)(F)F)CC2)nc1Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C19H18F3N7O/c1-29-18(25-14-6-7-15-13(8-14)9-24-27-15)26-16(28-29)11-2-4-12(5-3-11)17(30)23-10-19(20,21)22/h2,4,6-9H,3,5,10H2,1H3,(H,23,30)(H,24,27)(H,25,26,28)
InChIKeyQXLCIVSGLIUWDE-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 139366002) has the molecular formula C19H18F3N7O and a molecular weight of 417.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID139366002
Molecular FormulaC19H18F3N7O
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCn1nc(C2=CC=C(C(=O)NCC(F)(F)F)CC2)nc1Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C19H18F3N7O/c1-29-18(25-14-6-7-15-13(8-14)9-24-27-15)26-16(28-29)11-2-4-12(5-3-11)17(30)23-10-19(20,21)22/h2,4,6-9H,3,5,10H2,1H3,(H,23,30)(H,24,27)(H,25,26,28)
InChIKeyQXLCIVSGLIUWDE-UHFFFAOYSA-N
XLogP3.22
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-ethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
CID 167157747
4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-methylbenzaldehyde
CID 167157798
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
2-[3-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 153329046
4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 177157166
3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 176676635
1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one
CID 158405934
N-(2,2,2-trifluoroethyl)-1H-indazol-5-amine
CID 102049744
4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 177157560
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
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxamide
CID 139365880
4-(1H-indazol-5-ylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 10180860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C2=CC=C(C(=O)NCC(F)(F)F)CC2)nc1Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 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?
The InChIKey is QXLCIVSGLIUWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O/c1-29-18(25-14-6-7-15-13(8-14)9-24-27-15)26-16(28-29)11-2-4-12(5-3-11)17(30)23-10-19(20,21)22/h2,4,6-9H,3,5,10H2,1H3,(H,23,30)(H,24,27)(H,25,26,28).
What are the key properties of 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?
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 has a molecular weight of 417.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139366002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).