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

C27H22F3N7O3 — CID 177372276

IUPACN-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(C(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIInChI=1S/C27H22F3N7O3/c1-39-21-12-17(14-32-26(21)40-2)20-10-11-37-24(34-20)13-23(36-37)35-22-5-3-4-19(33-22)15-31-25(38)16-6-8-18(9-7-16)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,38)(H,33,35,36)
InChIKeyPJLUTTPQJZNOFE-UHFFFAOYSA-N
MW549.51 g/mol
LogP4.90
Rot. Bonds8

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

N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 177372276) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 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-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID177372276
Molecular FormulaC27H22F3N7O3
Molecular Weight549.51 g/mol
Exact Mass549.17
IUPAC NameN-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(C(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIInChI=1S/C27H22F3N7O3/c1-39-21-12-17(14-32-26(21)40-2)20-10-11-37-24(34-20)13-23(36-37)35-22-5-3-4-19(33-22)15-31-25(38)16-6-8-18(9-7-16)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,38)(H,33,35,36)
InChIKeyPJLUTTPQJZNOFE-UHFFFAOYSA-N
XLogP4.90
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]furan-2-carboxamide
CID 177372272
6-[[7-(5,6-dimethoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylpyridine-2-carboxamide
CID 171783748
6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyridin-2-yl]amino]-N-(2-fluoroethyl)pyridine-2-carboxamide
CID 171783749
6-[[7-(5,6-dimethoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide
CID 171783754
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide
CID 135304812
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
CID 55931191
[2-[[[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methoxypyridine-3-carbonyl]amino]methyl]-5-fluorophenyl] N,N-dimethylcarbamate
CID 150572304
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]oxy]-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide
CID 153302459
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[[2-(2-bicyclo[2.2.1]heptanyloxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide
CID 142412296
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methoxy-6-methyl-N-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 150344506
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 176698652
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673106

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-(trifluoromethyl)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-(trifluoromethyl)benzamide (CID 177372276) is N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)benzamide is COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(C(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-(trifluoromethyl)benzamide?
The InChIKey is PJLUTTPQJZNOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c1-39-21-12-17(14-32-26(21)40-2)20-10-11-37-24(34-20)13-23(36-37)35-22-5-3-4-19(33-22)15-31-25(38)16-6-8-18(9-7-16)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-(trifluoromethyl)benzamide?
N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 549.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 177372276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).