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

C32H29F2N5O4S — CID 169133944

IUPAC4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccn(C)c(=O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C32H29F2N5O4S/c1-5-26(40)38-17-21-15-24(36-39(21)16-18(38)2)31-29(28-23(34)13-20(33)14-25(28)43-10-9-42-4)32-22(7-11-44-32)30(35-31)19-6-8-37(3)27(41)12-19/h5-8,11-15,18H,1,9-10,16-17H2,2-4H3
InChIKeyJEVNZJZUXRANSI-UHFFFAOYSA-N
MW617.68 g/mol
LogP5.41
Rot. Bonds8

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

4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (PubChem CID 169133944) has the molecular formula C32H29F2N5O4S and a molecular weight of 617.68 g/mol. Its IUPAC name is 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
PubChem CID169133944
Molecular FormulaC32H29F2N5O4S
Molecular Weight617.68 g/mol
Exact Mass617.19
IUPAC Name4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccn(C)c(=O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C32H29F2N5O4S/c1-5-26(40)38-17-21-15-24(36-39(21)16-18(38)2)31-29(28-23(34)13-20(33)14-25(28)43-10-9-42-4)32-22(7-11-44-32)30(35-31)19-6-8-37(3)27(41)12-19/h5-8,11-15,18H,1,9-10,16-17H2,2-4H3
InChIKeyJEVNZJZUXRANSI-UHFFFAOYSA-N
XLogP5.41
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (CID 169133944) is 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccn(C)c(=O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.
What is the InChIKey of 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The InChIKey is JEVNZJZUXRANSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4S/c1-5-26(40)38-17-21-15-24(36-39(21)16-18(38)2)31-29(28-23(34)13-20(33)14-25(28)43-10-9-42-4)32-22(7-11-44-32)30(35-31)19-6-8-37(3)27(41)12-19/h5-8,11-15,18H,1,9-10,16-17H2,2-4H3.
What are the key properties of 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one has a molecular weight of 617.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 169133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).