N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide

C27H22F3N7O4 — CID 177372275

IUPACN-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIInChI=1S/C27H22F3N7O4/c1-39-21-12-17(14-32-26(21)40-2)20-10-11-37-24(34-20)13-23(36-37)35-22-5-3-4-18(33-22)15-31-25(38)16-6-8-19(9-7-16)41-27(28,29)30/h3-14H,15H2,1-2H3,(H,31,38)(H,33,35,36)
InChIKeyBUOSMKAGFRTJKQ-UHFFFAOYSA-N
MW565.51 g/mol
LogP4.78
Rot. Bonds9

About N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide

N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 177372275) has the molecular formula C27H22F3N7O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID177372275
Molecular FormulaC27H22F3N7O4
Molecular Weight565.51 g/mol
Exact Mass565.17
IUPAC NameN-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIInChI=1S/C27H22F3N7O4/c1-39-21-12-17(14-32-26(21)40-2)20-10-11-37-24(34-20)13-23(36-37)35-22-5-3-4-18(33-22)15-31-25(38)16-6-8-19(9-7-16)41-27(28,29)30/h3-14H,15H2,1-2H3,(H,31,38)(H,33,35,36)
InChIKeyBUOSMKAGFRTJKQ-UHFFFAOYSA-N
XLogP4.78
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(3-(8-(5,6-Dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamido)benzoic acid
CID 71457142
5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
4-[[3-[8-[(5,6-Dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
CID 71074152
4-Methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]benzamide
CID 72550310
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012416
US10774086, Example 23
CID 134551595
CFTR activator 1
CID 163264127
5-(4-methoxyphenyl)-N-3-pyridinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207958
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[4-(4-morpholinylcarbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259789
N-[3-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2871923

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide (CID 177372275) is N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide is COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)n4)cc3n2)cnc1OC.
What is the InChIKey of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is BUOSMKAGFRTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4/c1-39-21-12-17(14-32-26(21)40-2)20-10-11-37-24(34-20)13-23(36-37)35-22-5-3-4-18(33-22)15-31-25(38)16-6-8-19(9-7-16)41-27(28,29)30/h3-14H,15H2,1-2H3,(H,31,38)(H,33,35,36).
What are the key properties of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide?
N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 565.51 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 177372275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).