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

C35H35F2N7O3S — CID 170110577

IUPACN-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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(cnn4CCN(C)C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C35H35F2N7O3S/c1-6-30(45)39-20(2)26-18-27(42-41-26)34-32(31-25(37)16-23(36)17-29(31)47-13-12-46-5)35-24(9-14-48-35)33(40-34)21-7-8-28-22(15-21)19-38-44(28)11-10-43(3)4/h6-9,14-20H,1,10-13H2,2-5H3,(H,39,45)(H,41,42)/t20-/m1/s1
InChIKeyJXBJGTZHMAFPFN-HXUWFJFHSA-N
MW671.77 g/mol
LogP6.60
Rot. Bonds13

About N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 170110577) has the molecular formula C35H35F2N7O3S and a molecular weight of 671.77 g/mol. Its IUPAC name is N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
PubChem CID170110577
Molecular FormulaC35H35F2N7O3S
Molecular Weight671.77 g/mol
Exact Mass671.25
IUPAC NameN-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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(cnn4CCN(C)C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C35H35F2N7O3S/c1-6-30(45)39-20(2)26-18-27(42-41-26)34-32(31-25(37)16-23(36)17-29(31)47-13-12-46-5)35-24(9-14-48-35)33(40-34)21-7-8-28-22(15-21)19-38-44(28)11-10-43(3)4/h6-9,14-20H,1,10-13H2,2-5H3,(H,39,45)(H,41,42)/t20-/m1/s1
InChIKeyJXBJGTZHMAFPFN-HXUWFJFHSA-N
XLogP6.60
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 170110577) is N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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-[2-(dimethylamino)ethyl]indazol-5-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-[2-(dimethylamino)ethyl]indazol-5-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(cnn4CCN(C)C)c3)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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?
The InChIKey is JXBJGTZHMAFPFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C35H35F2N7O3S/c1-6-30(45)39-20(2)26-18-27(42-41-26)34-32(31-25(37)16-23(36)17-29(31)47-13-12-46-5)35-24(9-14-48-35)33(40-34)21-7-8-28-22(15-21)19-38-44(28)11-10-43(3)4/h6-9,14-20H,1,10-13H2,2-5H3,(H,39,45)(H,41,42)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[1-[2-(dimethylamino)ethyl]indazol-5-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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 671.77 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-[2-(dimethylamino)ethyl]indazol-5-yl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 170110577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).