1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C36H33F2N5O2S — CID 169134720

IUPAC1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC3CC3)cc2[C@H]1C
InChIInChI=1S/C36H33F2N5O2S/c1-4-31(44)42-12-13-43-29(20(42)2)18-28(40-43)35-33(32-27(38)16-24(37)17-30(32)45-25-7-8-25)36-26(10-14-46-36)34(39-35)22-5-6-23-19-41(3)11-9-21(23)15-22/h4-6,10,14-18,20,25H,1,7-9,11-13,19H2,2-3H3/t20-/m1/s1
InChIKeyUTVDTYIRLOIFKZ-HXUWFJFHSA-N
MW637.76 g/mol
LogP7.39
Rot. Bonds6

About 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169134720) has the molecular formula C36H33F2N5O2S and a molecular weight of 637.76 g/mol. Its IUPAC name is 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169134720
Molecular FormulaC36H33F2N5O2S
Molecular Weight637.76 g/mol
Exact Mass637.23
IUPAC Name1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC3CC3)cc2[C@H]1C
InChIInChI=1S/C36H33F2N5O2S/c1-4-31(44)42-12-13-43-29(20(42)2)18-28(40-43)35-33(32-27(38)16-24(37)17-30(32)45-25-7-8-25)36-26(10-14-46-36)34(39-35)22-5-6-23-19-41(3)11-9-21(23)15-22/h4-6,10,14-18,20,25H,1,7-9,11-13,19H2,2-3H3/t20-/m1/s1
InChIKeyUTVDTYIRLOIFKZ-HXUWFJFHSA-N
XLogP7.39
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135793
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134676
1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170110049
7-[7-(2,4-difluoro-6-methoxyphenyl)-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 169136270
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
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135896
5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methyl-3H-isoindol-1-one
CID 170105997
7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
CID 169134433
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134324
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135616
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135128
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134626

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169134720) is 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC3CC3)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is UTVDTYIRLOIFKZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C36H33F2N5O2S/c1-4-31(44)42-12-13-43-29(20(42)2)18-28(40-43)35-33(32-27(38)16-24(37)17-30(32)45-25-7-8-25)36-26(10-14-46-36)34(39-35)22-5-6-23-19-41(3)11-9-21(23)15-22/h4-6,10,14-18,20,25H,1,7-9,11-13,19H2,2-3H3/t20-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 637.76 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).