3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate

C41H34Br2F2N10O4 — CID 157221714

IUPAC3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc[n+]([O-])c1)c1cc(-c2ccc(F)cc2)nc2c(Br)cnn12.[O-][n+]1cccc(CNc2cc(-c3ccc(F)cc3)nc3c(Br)cnn23)c1
InChIInChI=1S/C23H21BrFN5O3.C18H13BrFN5O/c1-23(2,3)33-22(31)29(14-15-5-4-10-28(32)13-15)20-11-19(16-6-8-17(25)9-7-16)27-21-18(24)12-26-30(20)21;19-15-10-22-25-17(21-9-12-2-1-7-24(26)11-12)8-16(23-18(15)25)13-3-5-14(20)6-4-13/h4-13H,14H2,1-3H3;1-8,10-11,21H,9H2
InChIKeyATBPGYCXXJRAHA-UHFFFAOYSA-N
MW928.59 g/mol
LogP8.42
Rot. Bonds8

About 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate

3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate (PubChem CID 157221714) has the molecular formula C41H34Br2F2N10O4 and a molecular weight of 928.59 g/mol. Its IUPAC name is 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate.

Molecular Properties

Compound Name3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate
PubChem CID157221714
Molecular FormulaC41H34Br2F2N10O4
Molecular Weight928.59 g/mol
Exact Mass926.11
IUPAC Name3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc[n+]([O-])c1)c1cc(-c2ccc(F)cc2)nc2c(Br)cnn12.[O-][n+]1cccc(CNc2cc(-c3ccc(F)cc3)nc3c(Br)cnn23)c1
InChIInChI=1S/C23H21BrFN5O3.C18H13BrFN5O/c1-23(2,3)33-22(31)29(14-15-5-4-10-28(32)13-15)20-11-19(16-6-8-17(25)9-7-16)27-21-18(24)12-26-30(20)21;19-15-10-22-25-17(21-9-12-2-1-7-24(26)11-12)8-16(23-18(15)25)13-3-5-14(20)6-4-13/h4-13H,14H2,1-3H3;1-8,10-11,21H,9H2
InChIKeyATBPGYCXXJRAHA-UHFFFAOYSA-N
XLogP8.42
TPSA155.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.59
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate with MolForge

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Related Compounds

4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 168319980
Tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 10416080
Tert-butyl 4-[7-[2-(2-phenylpropan-2-ylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965390
5-(1-(t-butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816904
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
CID 21065939
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 21065944
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 21066176
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 21066178

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate?
The IUPAC name of 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate (CID 157221714) is 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate.
What is the SMILES notation for 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate?
The canonical SMILES for 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc[n+]([O-])c1)c1cc(-c2ccc(F)cc2)nc2c(Br)cnn12.[O-][n+]1cccc(CNc2cc(-c3ccc(F)cc3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate?
The InChIKey is ATBPGYCXXJRAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O3.C18H13BrFN5O/c1-23(2,3)33-22(31)29(14-15-5-4-10-28(32)13-15)20-11-19(16-6-8-17(25)9-7-16)27-21-18(24)12-26-30(20)21;19-15-10-22-25-17(21-9-12-2-1-7-24(26)11-12)8-16(23-18(15)25)13-3-5-14(20)6-4-13/h4-13H,14H2,1-3H3;1-8,10-11,21H,9H2.
What are the key properties of 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate?
3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate has a molecular weight of 928.59 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate is sourced from PubChem (CID 157221714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).