7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one

C35H32FN5O4S — CID 169135105

IUPAC7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C35H32FN5O4S/c1-3-31(43)40-10-8-26(20-40)41-19-24(18-38-41)34-32(27-7-6-25(36)16-29(27)45-12-11-44-2)35-28(9-13-46-35)33(39-34)22-5-4-21-15-30(42)37-17-23(21)14-22/h3-7,9,13-14,16,18-19,26H,1,8,10-12,15,17,20H2,2H3,(H,37,42)/t26-/m0/s1
InChIKeyYUPPUAVEVGZVIN-SANMLTNESA-N
MW637.74 g/mol
LogP5.79
Rot. Bonds9

About 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one

7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 169135105) has the molecular formula C35H32FN5O4S and a molecular weight of 637.74 g/mol. Its IUPAC name is 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID169135105
Molecular FormulaC35H32FN5O4S
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C35H32FN5O4S/c1-3-31(43)40-10-8-26(20-40)41-19-24(18-38-41)34-32(27-7-6-25(36)16-29(27)45-12-11-44-2)35-28(9-13-46-35)33(39-34)22-5-4-21-15-30(42)37-17-23(21)14-22/h3-7,9,13-14,16,18-19,26H,1,8,10-12,15,17,20H2,2H3,(H,37,42)/t26-/m0/s1
InChIKeyYUPPUAVEVGZVIN-SANMLTNESA-N
XLogP5.79
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 55.79
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'}

Analyze 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one (CID 169135105) is 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one is C=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1.
What is the InChIKey of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is YUPPUAVEVGZVIN-SANMLTNESA-N. The full InChI is InChI=1S/C35H32FN5O4S/c1-3-31(43)40-10-8-26(20-40)41-19-24(18-38-41)34-32(27-7-6-25(36)16-29(27)45-12-11-44-2)35-28(9-13-46-35)33(39-34)22-5-4-21-15-30(42)37-17-23(21)14-22/h3-7,9,13-14,16,18-19,26H,1,8,10-12,15,17,20H2,2H3,(H,37,42)/t26-/m0/s1.
What are the key properties of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 637.74 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 169135105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).