2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide

C22H23ClF3N7O3 — CID 166883855

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCOC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C22H23ClF3N7O3/c1-11(22(24,25)26)28-18(34)10-36-16-7-4-12(8-17(16)35-3)20-30-21(33(2)32-20)29-15-6-5-14-13(19(15)23)9-27-31-14/h4-7,9,11,17H,8,10H2,1-3H3,(H,27,31)(H,28,34)(H,29,30,32)
InChIKeyNADSCQFKYKZSRY-UHFFFAOYSA-N
MW525.92 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 166883855) has the molecular formula C22H23ClF3N7O3 and a molecular weight of 525.92 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide
PubChem CID166883855
Molecular FormulaC22H23ClF3N7O3
Molecular Weight525.92 g/mol
Exact Mass525.15
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCOC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C22H23ClF3N7O3/c1-11(22(24,25)26)28-18(34)10-36-16-7-4-12(8-17(16)35-3)20-30-21(33(2)32-20)29-15-6-5-14-13(19(15)23)9-27-31-14/h4-7,9,11,17H,8,10H2,1-3H3,(H,27,31)(H,28,34)(H,29,30,32)
InChIKeyNADSCQFKYKZSRY-UHFFFAOYSA-N
XLogP3.86
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-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]-6-methoxycyclohexa-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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 166883855) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-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]-6-methoxycyclohexa-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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide is COC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1OCC(=O)NC(C)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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The InChIKey is NADSCQFKYKZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O3/c1-11(22(24,25)26)28-18(34)10-36-16-7-4-12(8-17(16)35-3)20-30-21(33(2)32-20)29-15-6-5-14-13(19(15)23)9-27-31-14/h4-7,9,11,17H,8,10H2,1-3H3,(H,27,31)(H,28,34)(H,29,30,32).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxycyclohexa-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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 525.92 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 166883855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).