4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one

C36H35F2N7O4S — CID 176702010

IUPAC4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cncc(CN5CCNC(=O)C5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C36H35F2N7O4S/c1-4-31(47)44-8-9-45-28(21(44)2)16-27(42-45)35-33(32-26(38)14-24(37)15-29(32)49-11-10-48-3)36-25(5-12-50-36)34(41-35)23-13-22(17-39-18-23)19-43-7-6-40-30(46)20-43/h4-5,12-18,21H,1,6-11,19-20H2,2-3H3,(H,40,46)/t21-/m1/s1
InChIKeyRXSCHCKHVJYYEY-OAQYLSRUSA-N
MW699.78 g/mol
LogP5.21
Rot. Bonds10

About 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one

4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one (PubChem CID 176702010) has the molecular formula C36H35F2N7O4S and a molecular weight of 699.78 g/mol. Its IUPAC name is 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one
PubChem CID176702010
Molecular FormulaC36H35F2N7O4S
Molecular Weight699.78 g/mol
Exact Mass699.24
IUPAC Name4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cncc(CN5CCNC(=O)C5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C36H35F2N7O4S/c1-4-31(47)44-8-9-45-28(21(44)2)16-27(42-45)35-33(32-26(38)14-24(37)15-29(32)49-11-10-48-3)36-25(5-12-50-36)34(41-35)23-13-22(17-39-18-23)19-43-7-6-40-30(46)20-43/h4-5,12-18,21H,1,6-11,19-20H2,2-3H3,(H,40,46)/t21-/m1/s1
InChIKeyRXSCHCKHVJYYEY-OAQYLSRUSA-N
XLogP5.21
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one (CID 176702010) is 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cncc(CN5CCNC(=O)C5)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one?
The InChIKey is RXSCHCKHVJYYEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C36H35F2N7O4S/c1-4-31(47)44-8-9-45-28(21(44)2)16-27(42-45)35-33(32-26(38)14-24(37)15-29(32)49-11-10-48-3)36-25(5-12-50-36)34(41-35)23-13-22(17-39-18-23)19-43-7-6-40-30(46)20-43/h4-5,12-18,21H,1,6-11,19-20H2,2-3H3,(H,40,46)/t21-/m1/s1.
What are the key properties of 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one?
4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one has a molecular weight of 699.78 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-pyridinyl]methyl]piperazin-2-one is sourced from PubChem (CID 176702010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).