1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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

C34H31F2N5O2S — CID 169134661

IUPAC1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2CC1C
InChIInChI=1S/C34H31F2N5O2S/c1-5-29(42)40-18-24-15-27(38-41(24)16-19(40)2)33-31(30-26(36)13-23(35)14-28(30)43-4)34-25(9-11-44-34)32(37-33)21-6-7-22-17-39(3)10-8-20(22)12-21/h5-7,9,11-15,19H,1,8,10,16-18H2,2-4H3
InChIKeySWXYRIHYBRXVSV-UHFFFAOYSA-N
MW611.72 g/mol
LogP6.69
Rot. Bonds5

About 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 169134661) has the molecular formula C34H31F2N5O2S and a molecular weight of 611.72 g/mol. Its IUPAC name is 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 CID169134661
Molecular FormulaC34H31F2N5O2S
Molecular Weight611.72 g/mol
Exact Mass611.22
IUPAC Name1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2CC1C
InChIInChI=1S/C34H31F2N5O2S/c1-5-29(42)40-18-24-15-27(38-41(24)16-19(40)2)33-31(30-26(36)13-23(35)14-28(30)43-4)34-25(9-11-44-34)32(37-33)21-6-7-22-17-39(3)10-8-20(22)12-21/h5-7,9,11-15,19H,1,8,10,16-18H2,2-4H3
InChIKeySWXYRIHYBRXVSV-UHFFFAOYSA-N
XLogP6.69
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 169134661) is 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2CC1C.
What is the InChIKey of 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 SWXYRIHYBRXVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O2S/c1-5-29(42)40-18-24-15-27(38-41(24)16-19(40)2)33-31(30-26(36)13-23(35)14-28(30)43-4)34-25(9-11-44-34)32(37-33)21-6-7-22-17-39(3)10-8-20(22)12-21/h5-7,9,11-15,19H,1,8,10,16-18H2,2-4H3.
What are the key properties of 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 611.72 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-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 169134661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).