2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide

C21H21ClF3N7O2 — CID 153329060

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCC(NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)CC1)C(F)(F)F
InChIInChI=1S/C21H21ClF3N7O2/c1-11(21(23,24)25)27-17(33)10-34-13-5-3-12(4-6-13)19-29-20(32(2)31-19)28-16-8-7-15-14(18(16)22)9-26-30-15/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyLAOSQNZHFGCXRJ-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.23
Rot. Bonds7

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 153329060) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide
PubChem CID153329060
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCC(NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)CC1)C(F)(F)F
InChIInChI=1S/C21H21ClF3N7O2/c1-11(21(23,24)25)27-17(33)10-34-13-5-3-12(4-6-13)19-29-20(32(2)31-19)28-16-8-7-15-14(18(16)22)9-26-30-15/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyLAOSQNZHFGCXRJ-UHFFFAOYSA-N
XLogP4.23
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 153329060) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide is CC(NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)CC1)C(F)(F)F.
What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The InChIKey is LAOSQNZHFGCXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-11(21(23,24)25)27-17(33)10-34-13-5-3-12(4-6-13)19-29-20(32(2)31-19)28-16-8-7-15-14(18(16)22)9-26-30-15/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,26,30)(H,27,33)(H,28,29,31).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide?
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 495.89 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 153329060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).