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

C33H29F2N5O4S — CID 170106717

IUPACN-[(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
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C33H29F2N5O4S/c1-4-27(41)37-17(2)24-16-25(40-39-24)31-29(28-23(35)14-20(34)15-26(28)44-11-10-43-3)32-22(8-12-45-32)30(38-31)19-5-6-21-18(13-19)7-9-36-33(21)42/h4-6,8,12-17H,1,7,9-11H2,2-3H3,(H,36,42)(H,37,41)(H,39,40)/t17-/m1/s1
InChIKeyGWVZXVQBEGKVFI-QGZVFWFLSA-N
MW629.69 g/mol
LogP5.97
Rot. Bonds10

About 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

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 (PubChem CID 170106717) has the molecular formula C33H29F2N5O4S and a molecular weight of 629.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170106717
Molecular FormulaC33H29F2N5O4S
Molecular Weight629.69 g/mol
Exact Mass629.19
IUPAC NameN-[(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
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C33H29F2N5O4S/c1-4-27(41)37-17(2)24-16-25(40-39-24)31-29(28-23(35)14-20(34)15-26(28)44-11-10-43-3)32-22(8-12-45-32)30(38-31)19-5-6-21-18(13-19)7-9-36-33(21)42/h4-6,8,12-17H,1,7,9-11H2,2-3H3,(H,36,42)(H,37,41)(H,39,40)/t17-/m1/s1
InChIKeyGWVZXVQBEGKVFI-QGZVFWFLSA-N
XLogP5.97
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.97
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'}

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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-oxo-3,4-dihydro-2H-isoquinolin-6-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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)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-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?
The InChIKey is GWVZXVQBEGKVFI-QGZVFWFLSA-N. The full InChI is InChI=1S/C33H29F2N5O4S/c1-4-27(41)37-17(2)24-16-25(40-39-24)31-29(28-23(35)14-20(34)15-26(28)44-11-10-43-3)32-22(8-12-45-32)30(38-31)19-5-6-21-18(13-19)7-9-36-33(21)42/h4-6,8,12-17H,1,7,9-11H2,2-3H3,(H,36,42)(H,37,41)(H,39,40)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.69 g/mol, XLogP of 5.97, 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-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 170106717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).