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

C32H27F3N6O3S — CID 170112212

IUPACN-[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
SMILESC=CC(=O)NC(C)c1cc(-c2nc(-c3cc4cnn(C)c4cc3F)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C32H27F3N6O3S/c1-5-27(42)37-16(2)23-14-24(40-39-23)31-29(28-22(35)11-18(33)12-26(28)44-8-7-43-4)32-19(6-9-45-32)30(38-31)20-10-17-15-36-41(3)25(17)13-21(20)34/h5-6,9-16H,1,7-8H2,2-4H3,(H,37,42)(H,39,40)
InChIKeyGFWLAKZKCSCXOK-UHFFFAOYSA-N
MW632.67 g/mol
LogP6.71
Rot. Bonds10

About 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

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 (PubChem CID 170112212) has the molecular formula C32H27F3N6O3S and a molecular weight of 632.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170112212
Molecular FormulaC32H27F3N6O3S
Molecular Weight632.67 g/mol
Exact Mass632.18
IUPAC NameN-[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
SMILESC=CC(=O)NC(C)c1cc(-c2nc(-c3cc4cnn(C)c4cc3F)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C32H27F3N6O3S/c1-5-27(42)37-16(2)23-14-24(40-39-23)31-29(28-22(35)11-18(33)12-26(28)44-8-7-43-4)32-19(6-9-45-32)30(38-31)20-10-17-15-36-41(3)25(17)13-21(20)34/h5-6,9-16H,1,7-8H2,2-4H3,(H,37,42)(H,39,40)
InChIKeyGFWLAKZKCSCXOK-UHFFFAOYSA-N
XLogP6.71
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 56.71
H-Bond Donors ≤ 52
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC(C)c1cc(-c2nc(-c3cc4cnn(C)c4cc3F)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.
What is the InChIKey of 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?
The InChIKey is GFWLAKZKCSCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O3S/c1-5-27(42)37-16(2)23-14-24(40-39-23)31-29(28-22(35)11-18(33)12-26(28)44-8-7-43-4)32-19(6-9-45-32)30(38-31)20-10-17-15-36-41(3)25(17)13-21(20)34/h5-6,9-16H,1,7-8H2,2-4H3,(H,37,42)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 632.67 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170112212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).