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

C33H33F2N7O3S — CID 169134496

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(N4CCc5nn(C)cc5C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C33H33F2N7O3S/c1-5-28(43)41-18-22-14-26(38-42(22)15-19(41)2)31-30(29-24(35)12-21(34)13-27(29)45-10-9-44-4)32-23(7-11-46-32)33(36-31)40-8-6-25-20(17-40)16-39(3)37-25/h5,7,11-14,16,19H,1,6,8-10,15,17-18H2,2-4H3
InChIKeyYEVBGHWZGSMURH-UHFFFAOYSA-N
MW645.74 g/mol
LogP5.34
Rot. Bonds8

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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169134496) has the molecular formula C33H33F2N7O3S and a molecular weight of 645.74 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169134496
Molecular FormulaC33H33F2N7O3S
Molecular Weight645.74 g/mol
Exact Mass645.23
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(N4CCc5nn(C)cc5C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C33H33F2N7O3S/c1-5-28(43)41-18-22-14-26(38-42(22)15-19(41)2)31-30(29-24(35)12-21(34)13-27(29)45-10-9-44-4)32-23(7-11-46-32)33(36-31)40-8-6-25-20(17-40)16-39(3)37-25/h5,7,11-14,16,19H,1,6,8-10,15,17-18H2,2-4H3
InChIKeyYEVBGHWZGSMURH-UHFFFAOYSA-N
XLogP5.34
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 55.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169134496) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(N4CCc5nn(C)cc5C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is YEVBGHWZGSMURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3S/c1-5-28(43)41-18-22-14-26(38-42(22)15-19(41)2)31-30(29-24(35)12-21(34)13-27(29)45-10-9-44-4)32-23(7-11-46-32)33(36-31)40-8-6-25-20(17-40)16-39(3)37-25/h5,7,11-14,16,19H,1,6,8-10,15,17-18H2,2-4H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 645.74 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).