4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine

C22H23ClF3N7O — CID 167157727

IUPAC4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C(C)C)n2)ccc1CNCC(F)(F)F
InChIInChI=1S/C22H23ClF3N7O/c1-12(2)33-21(29-17-7-6-16-15(19(17)23)10-28-31-16)30-20(32-33)13-4-5-14(18(8-13)34-3)9-27-11-22(24,25)26/h4-8,10,12,27H,9,11H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyQDMDGBXUWWSMIP-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.46
Rot. Bonds8

About 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine

4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine (PubChem CID 167157727) has the molecular formula C22H23ClF3N7O and a molecular weight of 493.92 g/mol. Its IUPAC name is 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound Name4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
PubChem CID167157727
Molecular FormulaC22H23ClF3N7O
Molecular Weight493.92 g/mol
Exact Mass493.16
IUPAC Name4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C(C)C)n2)ccc1CNCC(F)(F)F
InChIInChI=1S/C22H23ClF3N7O/c1-12(2)33-21(29-17-7-6-16-15(19(17)23)10-28-31-16)30-20(32-33)13-4-5-14(18(8-13)34-3)9-27-11-22(24,25)26/h4-8,10,12,27H,9,11H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyQDMDGBXUWWSMIP-UHFFFAOYSA-N
XLogP5.46
TPSA92.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The IUPAC name of 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine (CID 167157727) is 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The canonical SMILES for 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C(C)C)n2)ccc1CNCC(F)(F)F.
What is the InChIKey of 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The InChIKey is QDMDGBXUWWSMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O/c1-12(2)33-21(29-17-7-6-16-15(19(17)23)10-28-31-16)30-20(32-33)13-4-5-14(18(8-13)34-3)9-27-11-22(24,25)26/h4-8,10,12,27H,9,11H2,1-3H3,(H,28,31)(H,29,30,32).
What are the key properties of 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine has a molecular weight of 493.92 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[3-methoxy-4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 167157727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).