N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide

C41H28F7N10O2+ — CID 123807891

IUPACN-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1cc(-[n+]2c(C)c(C(=O)Nc3ccc(F)cn3)c3nc(-c4ccccc4C(F)(F)F)ccn32)cc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)n1
InChIInChI=1S/C41H27F7N10O2/c1-21-18-25(19-33(50-21)54-38(59)34-22(2)55-56-16-14-30(51-36(34)56)26-8-4-6-10-28(26)40(43,44)45)58-23(3)35(39(60)53-32-13-12-24(42)20-49-32)37-52-31(15-17-57(37)58)27-9-5-7-11-29(27)41(46,47)48/h4-20H,1-3H3,(H-,49,50,53,54,59,60)/p+1
InChIKeyOBGWSGCGCRMKLR-UHFFFAOYSA-O
MW825.73 g/mol
LogP8.38
Rot. Bonds7

About N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide

N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123807891) has the molecular formula C41H28F7N10O2+ and a molecular weight of 825.73 g/mol. Its IUPAC name is N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
PubChem CID123807891
Molecular FormulaC41H28F7N10O2+
Molecular Weight825.73 g/mol
Exact Mass825.23
IUPAC NameN-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1cc(-[n+]2c(C)c(C(=O)Nc3ccc(F)cn3)c3nc(-c4ccccc4C(F)(F)F)ccn32)cc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)n1
InChIInChI=1S/C41H27F7N10O2/c1-21-18-25(19-33(50-21)54-38(59)34-22(2)55-56-16-14-30(51-36(34)56)26-8-4-6-10-28(26)40(43,44)45)58-23(3)35(39(60)53-32-13-12-24(42)20-49-32)37-52-31(15-17-57(37)58)27-9-5-7-11-29(27)41(46,47)48/h4-20H,1-3H3,(H-,49,50,53,54,59,60)/p+1
InChIKeyOBGWSGCGCRMKLR-UHFFFAOYSA-O
XLogP8.38
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.73
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide with MolForge

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Related Compounds

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CID 71307955
N-{1-(4-Cyclopropyl-2-Fluorophenyl)-3-[1-(Propan-2-Yl)piperidin-4-Yl]-1h-Pyrazol-5-Yl}pyrazolo[1,5-A]pyrimidine-3-Carboxamide
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US10774086, Example 7
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US10774086, Example 9
CID 134551591
US10774086, Example 12
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2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The IUPAC name of N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123807891) is N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The canonical SMILES for N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1cc(-[n+]2c(C)c(C(=O)Nc3ccc(F)cn3)c3nc(-c4ccccc4C(F)(F)F)ccn32)cc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)n1.
What is the InChIKey of N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The InChIKey is OBGWSGCGCRMKLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H27F7N10O2/c1-21-18-25(19-33(50-21)54-38(59)34-22(2)55-56-16-14-30(51-36(34)56)26-8-4-6-10-28(26)40(43,44)45)58-23(3)35(39(60)53-32-13-12-24(42)20-49-32)37-52-31(15-17-57(37)58)27-9-5-7-11-29(27)41(46,47)48/h4-20H,1-3H3,(H-,49,50,53,54,59,60)/p+1.
What are the key properties of N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 825.73 g/mol, XLogP of 8.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123807891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).