2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide

C22H21F2N7O2 — CID 121265713

IUPAC2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cnn(C(F)F)c1
InChIInChI=1S/C22H21F2N7O2/c1-33-17-8-14(31-16-4-2-3-15(16)19-20(31)21(25)27-11-26-19)6-5-12(17)7-18(32)29-13-9-28-30(10-13)22(23)24/h5-6,8-11,22H,2-4,7H2,1H3,(H,29,32)(H2,25,26,27)
InChIKeyWEZVHHHTMTUBAM-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 121265713) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide
PubChem CID121265713
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cnn(C(F)F)c1
InChIInChI=1S/C22H21F2N7O2/c1-33-17-8-14(31-16-4-2-3-15(16)19-20(31)21(25)27-11-26-19)6-5-12(17)7-18(32)29-13-9-28-30(10-13)22(23)24/h5-6,8-11,22H,2-4,7H2,1H3,(H,29,32)(H2,25,26,27)
InChIKeyWEZVHHHTMTUBAM-UHFFFAOYSA-N
XLogP3.27
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide (CID 121265713) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cnn(C(F)F)c1.
What is the InChIKey of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is WEZVHHHTMTUBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-33-17-8-14(31-16-4-2-3-15(16)19-20(31)21(25)27-11-26-19)6-5-12(17)7-18(32)29-13-9-28-30(10-13)22(23)24/h5-6,8-11,22H,2-4,7H2,1H3,(H,29,32)(H2,25,26,27).
What are the key properties of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 453.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[1-(difluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 121265713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).