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

C39H24F7N10O2+ — CID 123373661

IUPACN-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1nc(-[n+]2cc(C(=O)Nc3cncc(F)c3)c3nc(-c4ccccc4C(F)(F)F)ccn32)ccc1NC(=O)c1cnn2ccc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C39H23F7N10O2/c1-21-30(53-36(57)26-19-48-54-14-12-31(51-34(26)54)24-6-2-4-8-28(24)38(41,42)43)10-11-33(49-21)56-20-27(37(58)50-23-16-22(40)17-47-18-23)35-52-32(13-15-55(35)56)25-7-3-5-9-29(25)39(44,45)46/h2-20H,1H3,(H-,50,53,57,58)/p+1
InChIKeyXGNMCAFYKCSDND-UHFFFAOYSA-O
MW797.68 g/mol
LogP7.77
Rot. Bonds7

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

N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123373661) has the molecular formula C39H24F7N10O2+ and a molecular weight of 797.68 g/mol. Its IUPAC name is N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
PubChem CID123373661
Molecular FormulaC39H24F7N10O2+
Molecular Weight797.68 g/mol
Exact Mass797.20
IUPAC NameN-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1nc(-[n+]2cc(C(=O)Nc3cncc(F)c3)c3nc(-c4ccccc4C(F)(F)F)ccn32)ccc1NC(=O)c1cnn2ccc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C39H23F7N10O2/c1-21-30(53-36(57)26-19-48-54-14-12-31(51-34(26)54)24-6-2-4-8-28(24)38(41,42)43)10-11-33(49-21)56-20-27(37(58)50-23-16-22(40)17-47-18-23)35-52-32(13-15-55(35)56)25-7-3-5-9-29(25)39(44,45)46/h2-20H,1H3,(H-,50,53,57,58)/p+1
InChIKeyXGNMCAFYKCSDND-UHFFFAOYSA-O
XLogP7.77
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.68
LogP ≤ 57.77
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-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The IUPAC name of N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123373661) is N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.
What is the SMILES notation for N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The canonical SMILES for N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1nc(-[n+]2cc(C(=O)Nc3cncc(F)c3)c3nc(-c4ccccc4C(F)(F)F)ccn32)ccc1NC(=O)c1cnn2ccc(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The InChIKey is XGNMCAFYKCSDND-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H23F7N10O2/c1-21-30(53-36(57)26-19-48-54-14-12-31(51-34(26)54)24-6-2-4-8-28(24)38(41,42)43)10-11-33(49-21)56-20-27(37(58)50-23-16-22(40)17-47-18-23)35-52-32(13-15-55(35)56)25-7-3-5-9-29(25)39(44,45)46/h2-20H,1H3,(H-,50,53,57,58)/p+1.
What are the key properties of N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 797.68 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-3-pyridinyl)-1-[6-methyl-5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123373661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).