2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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

C41H29F6N10O2+ — CID 123241140

IUPAC2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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
SMILESCc1ccc(NC(=O)c2c(C)[n+](-c3ccnc(NC(=O)c4c(C)nn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)n3ccc(-c4ccccc4C(F)(F)F)nc23)nc1
InChIInChI=1S/C41H28F6N10O2/c1-22-12-13-32(49-21-22)52-39(59)35-24(3)57(56-19-16-31(51-37(35)56)27-9-5-7-11-29(27)41(45,46)47)25-14-17-48-33(20-25)53-38(58)34-23(2)54-55-18-15-30(50-36(34)55)26-8-4-6-10-28(26)40(42,43)44/h4-21H,1-3H3,(H-,48,49,52,53,58,59)/p+1
InChIKeyFSENUFBZEDLJIP-UHFFFAOYSA-O
MW807.74 g/mol
LogP8.25
Rot. Bonds7

About 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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

2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 123241140) has the molecular formula C41H29F6N10O2+ and a molecular weight of 807.74 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 Name2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 CID123241140
Molecular FormulaC41H29F6N10O2+
Molecular Weight807.74 g/mol
Exact Mass807.24
IUPAC Name2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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
SMILESCc1ccc(NC(=O)c2c(C)[n+](-c3ccnc(NC(=O)c4c(C)nn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)n3ccc(-c4ccccc4C(F)(F)F)nc23)nc1
InChIInChI=1S/C41H28F6N10O2/c1-22-12-13-32(49-21-22)52-39(59)35-24(3)57(56-19-16-31(51-37(35)56)27-9-5-7-11-29(27)41(45,46)47)25-14-17-48-33(20-25)53-38(58)34-23(2)54-55-18-15-30(50-36(34)55)26-8-4-6-10-28(26)40(42,43)44/h4-21H,1-3H3,(H-,48,49,52,53,58,59)/p+1
InChIKeyFSENUFBZEDLJIP-UHFFFAOYSA-O
XLogP8.25
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.74
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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

N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
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
CID 68357894
US10774086, Example 7
CID 134551551
US10774086, Example 9
CID 134551591
US10774086, Example 12
CID 134551927
2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624600
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
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
CID 71624603
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624713
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
CID 71624822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 123241140) is 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 Cc1ccc(NC(=O)c2c(C)[n+](-c3ccnc(NC(=O)c4c(C)nn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)n3ccc(-c4ccccc4C(F)(F)F)nc23)nc1.
What is the InChIKey of 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 FSENUFBZEDLJIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H28F6N10O2/c1-22-12-13-32(49-21-22)52-39(59)35-24(3)57(56-19-16-31(51-37(35)56)27-9-5-7-11-29(27)41(45,46)47)25-14-17-48-33(20-25)53-38(58)34-23(2)54-55-18-15-30(50-36(34)55)26-8-4-6-10-28(26)40(42,43)44/h4-21H,1-3H3,(H-,48,49,52,53,58,59)/p+1.
What are the key properties of 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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?
2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 807.74 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-2-pyridinyl)-1-[2-[[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 123241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).