3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide

C33H33F2N5O4S — CID 169133927

IUPAC3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide
SMILESC=CC(=O)N1Cc2cc(-c3nc(C45CC(C(=O)NC)(C4)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C33H33F2N5O4S/c1-5-25(41)39-14-20-12-23(38-40(20)13-18(39)2)28-27(26-22(35)10-19(34)11-24(26)44-8-7-43-4)29-21(6-9-45-29)30(37-28)32-15-33(16-32,17-32)31(42)36-3/h5-6,9-12,18H,1,7-8,13-17H2,2-4H3,(H,36,42)
InChIKeyYNNIHWZIKFCANX-UHFFFAOYSA-N
MW633.72 g/mol
LogP5.21
Rot. Bonds9

About 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide

3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 169133927) has the molecular formula C33H33F2N5O4S and a molecular weight of 633.72 g/mol. Its IUPAC name is 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide
PubChem CID169133927
Molecular FormulaC33H33F2N5O4S
Molecular Weight633.72 g/mol
Exact Mass633.22
IUPAC Name3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide
SMILESC=CC(=O)N1Cc2cc(-c3nc(C45CC(C(=O)NC)(C4)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C33H33F2N5O4S/c1-5-25(41)39-14-20-12-23(38-40(20)13-18(39)2)28-27(26-22(35)10-19(34)11-24(26)44-8-7-43-4)29-21(6-9-45-29)30(37-28)32-15-33(16-32,17-32)31(42)36-3/h5-6,9-12,18H,1,7-8,13-17H2,2-4H3,(H,36,42)
InChIKeyYNNIHWZIKFCANX-UHFFFAOYSA-N
XLogP5.21
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide (CID 169133927) is 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide is C=CC(=O)N1Cc2cc(-c3nc(C45CC(C(=O)NC)(C4)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.
What is the InChIKey of 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is YNNIHWZIKFCANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4S/c1-5-25(41)39-14-20-12-23(38-40(20)13-18(39)2)28-27(26-22(35)10-19(34)11-24(26)44-8-7-43-4)29-21(6-9-45-29)30(37-28)32-15-33(16-32,17-32)31(42)36-3/h5-6,9-12,18H,1,7-8,13-17H2,2-4H3,(H,36,42).
What are the key properties of 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 633.72 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-N-methylbicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 169133927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).