5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C34H42FN12O4+ — CID 123999990

IUPAC5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3cc[n+](CC(C)(C)NC(=O)N4CCn5nc(-c6cccnc6)c(C(N)=O)c5C4)c(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C34H41FN12O4/c1-33(2,3)39-31(50)43-11-13-46-22(17-43)25(29(36)48)27(41-46)20-8-10-45(24(35)15-20)19-34(4,5)40-32(51)44-12-14-47-23(18-44)26(30(37)49)28(42-47)21-7-6-9-38-16-21/h6-10,15-16H,11-14,17-19H2,1-5H3,(H5-,36,37,39,40,48,49,50,51)/p+1
InChIKeySUBHBWNEBPRKKM-UHFFFAOYSA-O
MW701.79 g/mol
LogP1.76
Rot. Bonds7

About 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 123999990) has the molecular formula C34H42FN12O4+ and a molecular weight of 701.79 g/mol. Its IUPAC name is 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID123999990
Molecular FormulaC34H42FN12O4+
Molecular Weight701.79 g/mol
Exact Mass701.34
IUPAC Name5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3cc[n+](CC(C)(C)NC(=O)N4CCn5nc(-c6cccnc6)c(C(N)=O)c5C4)c(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C34H41FN12O4/c1-33(2,3)39-31(50)43-11-13-46-22(17-43)25(29(36)48)27(41-46)20-8-10-45(24(35)15-20)19-34(4,5)40-32(51)44-12-14-47-23(18-44)26(30(37)49)28(42-47)21-7-6-9-38-16-21/h6-10,15-16H,11-14,17-19H2,1-5H3,(H5-,36,37,39,40,48,49,50,51)/p+1
InChIKeySUBHBWNEBPRKKM-UHFFFAOYSA-O
XLogP1.76
TPSA203.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.79
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Related Compounds

N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 42606688
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
US11597728, Example 330
CID 168058651
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
CID 155539793
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
CID 155554126
US9598423, Example 87
CID 118061659
US9598423, Example 86
CID 118062694
US9598423, Example 68
CID 118069188
US9598423, Example 112
CID 118069214
US9598423, Example 113
CID 118087183

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 123999990) is 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)N1CCn2nc(-c3cc[n+](CC(C)(C)NC(=O)N4CCn5nc(-c6cccnc6)c(C(N)=O)c5C4)c(F)c3)c(C(N)=O)c2C1.
What is the InChIKey of 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is SUBHBWNEBPRKKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41FN12O4/c1-33(2,3)39-31(50)43-11-13-46-22(17-43)25(29(36)48)27(41-46)20-8-10-45(24(35)15-20)19-34(4,5)40-32(51)44-12-14-47-23(18-44)26(30(37)49)28(42-47)21-7-6-9-38-16-21/h6-10,15-16H,11-14,17-19H2,1-5H3,(H5-,36,37,39,40,48,49,50,51)/p+1.
What are the key properties of 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 701.79 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-[1-[2-[(3-carbamoyl-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)amino]-2-methylpropyl]-2-fluoropyridin-1-ium-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 123999990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).