3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide

C35H34F2N6O4S — CID 169136217

IUPAC3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cccc(C(=O)NC4CN(C)C4)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C35H34F2N6O4S/c1-5-29(44)38-19(2)26-16-27(42-41-26)33-31(30-25(37)14-22(36)15-28(30)47-11-10-46-4)34-24(9-12-48-34)32(40-33)20-7-6-8-21(13-20)35(45)39-23-17-43(3)18-23/h5-9,12-16,19,23H,1,10-11,17-18H2,2-4H3,(H,38,44)(H,39,45)(H,41,42)/t19-/m1/s1
InChIKeyKPCYEKGLQCFVQI-LJQANCHMSA-N
MW672.76 g/mol
LogP5.73
Rot. Bonds12

About 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide

3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide (PubChem CID 169136217) has the molecular formula C35H34F2N6O4S and a molecular weight of 672.76 g/mol. Its IUPAC name is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

Compound Name3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide
PubChem CID169136217
Molecular FormulaC35H34F2N6O4S
Molecular Weight672.76 g/mol
Exact Mass672.23
IUPAC Name3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cccc(C(=O)NC4CN(C)C4)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C35H34F2N6O4S/c1-5-29(44)38-19(2)26-16-27(42-41-26)33-31(30-25(37)14-22(36)15-28(30)47-11-10-46-4)34-24(9-12-48-34)32(40-33)20-7-6-8-21(13-20)35(45)39-23-17-43(3)18-23/h5-9,12-16,19,23H,1,10-11,17-18H2,2-4H3,(H,38,44)(H,39,45)(H,41,42)/t19-/m1/s1
InChIKeyKPCYEKGLQCFVQI-LJQANCHMSA-N
XLogP5.73
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 55.73
H-Bond Donors ≤ 53
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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Related Compounds

N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 169135829
N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 169136570
N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 169134271
N-[(1R)-1-[3-[4-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 176702831
N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 170106717
N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 176703104
N-[1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 170112212
N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-phthalazin-6-ylthieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 169134358
N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 170109864
N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 169135364
N-[1-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-7-(1-methylpyrrolo[3,2-b]pyridin-6-yl)thieno[2,3-c]pyridin-5-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 176701554
N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 170104176

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide?
The IUPAC name of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide (CID 169136217) is 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide.
What is the SMILES notation for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide?
The canonical SMILES for 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide is C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cccc(C(=O)NC4CN(C)C4)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.
What is the InChIKey of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide?
The InChIKey is KPCYEKGLQCFVQI-LJQANCHMSA-N. The full InChI is InChI=1S/C35H34F2N6O4S/c1-5-29(44)38-19(2)26-16-27(42-41-26)33-31(30-25(37)14-22(36)15-28(30)47-11-10-46-4)34-24(9-12-48-34)32(40-33)20-7-6-8-21(13-20)35(45)39-23-17-43(3)18-23/h5-9,12-16,19,23H,1,10-11,17-18H2,2-4H3,(H,38,44)(H,39,45)(H,41,42)/t19-/m1/s1.
What are the key properties of 3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide?
3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide has a molecular weight of 672.76 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 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-[5-[(1R)-1-(prop-2-enoylamino)ethyl]-1H-pyrazol-3-yl]thieno[3,2-c]pyridin-4-yl]-N-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 169136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).