6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane

C34H36F2N6O4S — CID 176703373

IUPAC6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane
SMILESC=CC(=O)N1CCn2nc(-c3nc(NCc4cccc(=O)[nH]4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.CC
InChIInChI=1S/C32H30F2N6O4S.C2H6/c1-4-27(42)39-9-10-40-24(18(39)2)16-23(38-40)30-29(28-22(34)14-19(33)15-25(28)44-12-11-43-3)31-21(8-13-45-31)32(37-30)35-17-20-6-5-7-26(41)36-20;1-2/h4-8,13-16,18H,1,9-12,17H2,2-3H3,(H,35,37)(H,36,41);1-2H3/t18-;/m1./s1
InChIKeyPIQRKIYXPXGNQG-GMUIIQOCSA-N
MW662.76 g/mol
LogP6.55
Rot. Bonds10

About 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane

6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane (PubChem CID 176703373) has the molecular formula C34H36F2N6O4S and a molecular weight of 662.76 g/mol. Its IUPAC name is 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane.

Molecular Properties

Compound Name6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane
PubChem CID176703373
Molecular FormulaC34H36F2N6O4S
Molecular Weight662.76 g/mol
Exact Mass662.25
IUPAC Name6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane
SMILESC=CC(=O)N1CCn2nc(-c3nc(NCc4cccc(=O)[nH]4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.CC
InChIInChI=1S/C32H30F2N6O4S.C2H6/c1-4-27(42)39-9-10-40-24(18(39)2)16-23(38-40)30-29(28-22(34)14-19(33)15-25(28)44-12-11-43-3)31-21(8-13-45-31)32(37-30)35-17-20-6-5-7-26(41)36-20;1-2/h4-8,13-16,18H,1,9-12,17H2,2-3H3,(H,35,37)(H,36,41);1-2H3/t18-;/m1./s1
InChIKeyPIQRKIYXPXGNQG-GMUIIQOCSA-N
XLogP6.55
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane?
The IUPAC name of 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane (CID 176703373) is 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane.
What is the SMILES notation for 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane?
The canonical SMILES for 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane is C=CC(=O)N1CCn2nc(-c3nc(NCc4cccc(=O)[nH]4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.CC.
What is the InChIKey of 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane?
The InChIKey is PIQRKIYXPXGNQG-GMUIIQOCSA-N. The full InChI is InChI=1S/C32H30F2N6O4S.C2H6/c1-4-27(42)39-9-10-40-24(18(39)2)16-23(38-40)30-29(28-22(34)14-19(33)15-25(28)44-12-11-43-3)31-21(8-13-45-31)32(37-30)35-17-20-6-5-7-26(41)36-20;1-2/h4-8,13-16,18H,1,9-12,17H2,2-3H3,(H,35,37)(H,36,41);1-2H3/t18-;/m1./s1.
What are the key properties of 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane?
6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane has a molecular weight of 662.76 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[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]amino]methyl]-1H-pyridin-2-one;ethane is sourced from PubChem (CID 176703373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).