1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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

C34H30F2N6O3S — CID 169134087

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C34H30F2N6O3S/c1-5-29(43)41-18-23-15-27(39-42(23)16-19(41)2)33-31(30-25(36)13-22(35)14-28(30)45-10-9-44-4)34-24(8-11-46-34)32(37-33)20-6-7-21-17-40(3)38-26(21)12-20/h5-8,11-15,17,19H,1,9-10,16,18H2,2-4H3
InChIKeyYFNDMWAOFFNARB-UHFFFAOYSA-N
MW640.72 g/mol
LogP6.60
Rot. Bonds8

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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-methylindazol-6-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 169134087) has the molecular formula C34H30F2N6O3S and a molecular weight of 640.72 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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-methylindazol-6-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 CID169134087
Molecular FormulaC34H30F2N6O3S
Molecular Weight640.72 g/mol
Exact Mass640.21
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C
InChIInChI=1S/C34H30F2N6O3S/c1-5-29(43)41-18-23-15-27(39-42(23)16-19(41)2)33-31(30-25(36)13-22(35)14-28(30)45-10-9-44-4)34-24(8-11-46-34)32(37-33)20-6-7-21-17-40(3)38-26(21)12-20/h5-8,11-15,17,19H,1,9-10,16,18H2,2-4H3
InChIKeyYFNDMWAOFFNARB-UHFFFAOYSA-N
XLogP6.60
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 56.60
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 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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-methylindazol-6-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 169134087) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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-methylindazol-6-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-methylindazol-6-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(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)nn2CC1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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 YFNDMWAOFFNARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N6O3S/c1-5-29(43)41-18-23-15-27(39-42(23)16-19(41)2)33-31(30-25(36)13-22(35)14-28(30)45-10-9-44-4)34-24(8-11-46-34)32(37-33)20-6-7-21-17-40(3)38-26(21)12-20/h5-8,11-15,17,19H,1,9-10,16,18H2,2-4H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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-methylindazol-6-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 640.72 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-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 169134087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).