7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide

C32H29F2N5O4S — CID 176703527

IUPAC7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)c2nc(-c3ccc4c(cnn4C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)C1
InChIInChI=1S/C32H29F2N5O4S/c1-4-26(40)39-9-7-21(17-39)36-32(41)30-28(27-23(34)14-20(33)15-25(27)43-11-10-42-3)31-22(8-12-44-31)29(37-30)18-5-6-24-19(13-18)16-35-38(24)2/h4-6,8,12-16,21H,1,7,9-11,17H2,2-3H3,(H,36,41)/t21-/m1/s1
InChIKeyAOUSCFWNVLMDMG-OAQYLSRUSA-N
MW617.68 g/mol
LogP5.34
Rot. Bonds9

About 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide

7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide (PubChem CID 176703527) has the molecular formula C32H29F2N5O4S and a molecular weight of 617.68 g/mol. Its IUPAC name is 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide
PubChem CID176703527
Molecular FormulaC32H29F2N5O4S
Molecular Weight617.68 g/mol
Exact Mass617.19
IUPAC Name7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)c2nc(-c3ccc4c(cnn4C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)C1
InChIInChI=1S/C32H29F2N5O4S/c1-4-26(40)39-9-7-21(17-39)36-32(41)30-28(27-23(34)14-20(33)15-25(27)43-11-10-42-3)31-22(8-12-44-31)29(37-30)18-5-6-24-19(13-18)16-35-38(24)2/h4-6,8,12-16,21H,1,7,9-11,17H2,2-3H3,(H,36,41)/t21-/m1/s1
InChIKeyAOUSCFWNVLMDMG-OAQYLSRUSA-N
XLogP5.34
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.34
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'}

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Related Compounds

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134691
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 169135003
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169134648
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
N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide
CID 169135296
1-[3-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169136220
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169136486
1-[(3R)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170094723
(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170094922
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one
CID 175679044
1-[2-[4-Fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
CID 134222498
7-[2-fluoro-4-(2-methylindazol-4-yl)phenoxy]-N-[(3R,4S)-3-hydroxyoxan-4-yl]thieno[3,2-b]pyridine-5-carboxamide
CID 141710873

Frequently Asked Questions

What is the IUPAC name of 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide?
The IUPAC name of 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide (CID 176703527) is 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)c2nc(-c3ccc4c(cnn4C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)C1.
What is the InChIKey of 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide?
The InChIKey is AOUSCFWNVLMDMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H29F2N5O4S/c1-4-26(40)39-9-7-21(17-39)36-32(41)30-28(27-23(34)14-20(33)15-25(27)43-11-10-42-3)31-22(8-12-44-31)29(37-30)18-5-6-24-19(13-18)16-35-38(24)2/h4-6,8,12-16,21H,1,7,9-11,17H2,2-3H3,(H,36,41)/t21-/m1/s1.
What are the key properties of 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide?
7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]thieno[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 176703527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).