1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

C26H26F2N8O2S — CID 165125504

IUPAC1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-n2nc(C(=O)NCCCN(C)C)c3cnc(-c4cnn5cccnc45)cc32)c1
InChIInChI=1S/C26H26F2N8O2S/c1-34(2)10-4-9-30-25(37)23-18-14-31-19(17-15-32-35-11-5-8-29-24(17)35)13-20(18)36(33-23)21-12-16(39-3)6-7-22(21)38-26(27)28/h5-8,11-15,26H,4,9-10H2,1-3H3,(H,30,37)
InChIKeyCZBFAZGOLDFAKV-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.14
Rot. Bonds10

About 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 165125504) has the molecular formula C26H26F2N8O2S and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID165125504
Molecular FormulaC26H26F2N8O2S
Molecular Weight552.61 g/mol
Exact Mass552.19
IUPAC Name1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-n2nc(C(=O)NCCCN(C)C)c3cnc(-c4cnn5cccnc45)cc32)c1
InChIInChI=1S/C26H26F2N8O2S/c1-34(2)10-4-9-30-25(37)23-18-14-31-19(17-15-32-35-11-5-8-29-24(17)35)13-20(18)36(33-23)21-12-16(39-3)6-7-22(21)38-26(27)28/h5-8,11-15,26H,4,9-10H2,1-3H3,(H,30,37)
InChIKeyCZBFAZGOLDFAKV-UHFFFAOYSA-N
XLogP4.14
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529112
US9777000, Example 3.7
CID 90383104
US9777000, Example 3.52
CID 90383123
US10100058, Example 210
CID 134539747
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 169552573
N-(2-methoxyphenyl)-1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802769
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(difluoromethoxy)phenyl]thiophene-2-carboxamide
CID 169552575
N-(2-methoxyphenyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802420
N-[2-(4-methoxyphenyl)ethyl]-1-methyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134797549
N-[4-(difluoromethoxy)phenyl]-1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16592173
N-[2-(difluoromethoxy)phenyl]-1,3-dimethyl-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590509
N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817310

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (CID 165125504) is 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is CSc1ccc(OC(F)F)c(-n2nc(C(=O)NCCCN(C)C)c3cnc(-c4cnn5cccnc45)cc32)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is CZBFAZGOLDFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O2S/c1-34(2)10-4-9-30-25(37)23-18-14-31-19(17-15-32-35-11-5-8-29-24(17)35)13-20(18)36(33-23)21-12-16(39-3)6-7-22(21)38-26(27)28/h5-8,11-15,26H,4,9-10H2,1-3H3,(H,30,37).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?
1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-N-[3-(dimethylamino)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 165125504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).