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

C34H30F5N5O3S — CID 176703104

IUPACN-[(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
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc4c(c3)C(C(F)(F)F)NCC4)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C34H30F5N5O3S/c1-4-27(45)41-17(2)24-16-25(44-43-24)31-29(28-23(36)14-20(35)15-26(28)47-11-10-46-3)32-21(8-12-48-32)30(42-31)19-6-5-18-7-9-40-33(22(18)13-19)34(37,38)39/h4-6,8,12-17,33,40H,1,7,9-11H2,2-3H3,(H,41,45)(H,43,44)/t17-,33?/m1/s1
InChIKeyMZBDJGVEXZQCHY-VAEGFVRCSA-N
MW683.70 g/mol
LogP7.44
Rot. Bonds10

About 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

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 (PubChem CID 176703104) has the molecular formula C34H30F5N5O3S and a molecular weight of 683.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176703104
Molecular FormulaC34H30F5N5O3S
Molecular Weight683.70 g/mol
Exact Mass683.20
IUPAC NameN-[(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
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc4c(c3)C(C(F)(F)F)NCC4)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C34H30F5N5O3S/c1-4-27(45)41-17(2)24-16-25(44-43-24)31-29(28-23(36)14-20(35)15-26(28)47-11-10-46-3)32-21(8-12-48-32)30(42-31)19-6-5-18-7-9-40-33(22(18)13-19)34(37,38)39/h4-6,8,12-17,33,40H,1,7,9-11H2,2-3H3,(H,41,45)(H,43,44)/t17-,33?/m1/s1
InChIKeyMZBDJGVEXZQCHY-VAEGFVRCSA-N
XLogP7.44
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.70
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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-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-[(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-[(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
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
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-[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-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 170104176
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc4c(c3)C(C(F)(F)F)NCC4)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.
What is the InChIKey of 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?
The InChIKey is MZBDJGVEXZQCHY-VAEGFVRCSA-N. The full InChI is InChI=1S/C34H30F5N5O3S/c1-4-27(45)41-17(2)24-16-25(44-43-24)31-29(28-23(36)14-20(35)15-26(28)47-11-10-46-3)32-21(8-12-48-32)30(42-31)19-6-5-18-7-9-40-33(22(18)13-19)34(37,38)39/h4-6,8,12-17,33,40H,1,7,9-11H2,2-3H3,(H,41,45)(H,43,44)/t17-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 683.70 g/mol, XLogP of 7.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176703104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).