5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

C20H18BrF2N7O2S — CID 175931950

IUPAC5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCc1nc(Br)ccc1CN1CCn2nc(C(=O)Nc3nnc(C(F)F)s3)c(C3CC3)c2C1=O
InChIInChI=1S/C20H18BrF2N7O2S/c1-9-11(4-5-12(21)24-9)8-29-6-7-30-15(19(29)32)13(10-2-3-10)14(28-30)17(31)25-20-27-26-18(33-20)16(22)23/h4-5,10,16H,2-3,6-8H2,1H3,(H,25,27,31)
InChIKeyXBCSELFZWUOGRD-UHFFFAOYSA-N
MW538.38 g/mol
LogP3.92
Rot. Bonds6

About 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 175931950) has the molecular formula C20H18BrF2N7O2S and a molecular weight of 538.38 g/mol. Its IUPAC name is 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID175931950
Molecular FormulaC20H18BrF2N7O2S
Molecular Weight538.38 g/mol
Exact Mass537.04
IUPAC Name5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCc1nc(Br)ccc1CN1CCn2nc(C(=O)Nc3nnc(C(F)F)s3)c(C3CC3)c2C1=O
InChIInChI=1S/C20H18BrF2N7O2S/c1-9-11(4-5-12(21)24-9)8-29-6-7-30-15(19(29)32)13(10-2-3-10)14(28-30)17(31)25-20-27-26-18(33-20)16(22)23/h4-5,10,16H,2-3,6-8H2,1H3,(H,25,27,31)
InChIKeyXBCSELFZWUOGRD-UHFFFAOYSA-N
XLogP3.92
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (CID 175931950) is 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is Cc1nc(Br)ccc1CN1CCn2nc(C(=O)Nc3nnc(C(F)F)s3)c(C3CC3)c2C1=O.
What is the InChIKey of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is XBCSELFZWUOGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N7O2S/c1-9-11(4-5-12(21)24-9)8-29-6-7-30-15(19(29)32)13(10-2-3-10)14(28-30)17(31)25-20-27-26-18(33-20)16(22)23/h4-5,10,16H,2-3,6-8H2,1H3,(H,25,27,31).
What are the key properties of 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 538.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 175931950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).