tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C28H30F2N4O5S — CID 169135436

IUPACtert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)[nH]c(=O)c2ccsc12
InChIInChI=1S/C28H30F2N4O5S/c1-15-13-34-17(14-33(15)27(36)39-28(2,3)4)12-20(32-34)24-23(25-18(6-9-40-25)26(35)31-24)22-19(30)10-16(29)11-21(22)38-8-7-37-5/h6,9-12,15H,7-8,13-14H2,1-5H3,(H,31,35)/t15-/m1/s1
InChIKeyRSMFHTDHQXXOBK-OAHLLOKOSA-N
MW572.63 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 169135436) has the molecular formula C28H30F2N4O5S and a molecular weight of 572.63 g/mol. Its IUPAC name is tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID169135436
Molecular FormulaC28H30F2N4O5S
Molecular Weight572.63 g/mol
Exact Mass572.19
IUPAC Nametert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)[nH]c(=O)c2ccsc12
InChIInChI=1S/C28H30F2N4O5S/c1-15-13-34-17(14-33(15)27(36)39-28(2,3)4)12-20(32-34)24-23(25-18(6-9-40-25)26(35)31-24)22-19(30)10-16(29)11-21(22)38-8-7-37-5/h6,9-12,15H,7-8,13-14H2,1-5H3,(H,31,35)/t15-/m1/s1
InChIKeyRSMFHTDHQXXOBK-OAHLLOKOSA-N
XLogP5.56
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

N-[(2-Ethoxyphenyl)methyl]-2-[4-oxo-2-(thiophen-2-YL)-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 16016738
N-{2-[2-(4-Ethoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-2-YL)acetamide
CID 91892735
N-Cyclohexyl-5-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272521
N-Cyclohexyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272533
N-Cyclohexyl-5-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272534
N-Cyclohexyl-5-[(2-ethoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272538
N-Cyclohexyl-5-[(4-ethoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272539
N-Cycloheptyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272553
N-Cyclohexyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-[(thiophen-2-YL)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272661
2-(4-Methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272724
N-Benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272731
N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
CID 45233395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 169135436) is tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)[nH]c(=O)c2ccsc12.
What is the InChIKey of tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is RSMFHTDHQXXOBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H30F2N4O5S/c1-15-13-34-17(14-33(15)27(36)39-28(2,3)4)12-20(32-34)24-23(25-18(6-9-40-25)26(35)31-24)22-19(30)10-16(29)11-21(22)38-8-7-37-5/h6,9-12,15H,7-8,13-14H2,1-5H3,(H,31,35)/t15-/m1/s1.
What are the key properties of tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 169135436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).