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

C32H27F2N5O4S — CID 169135364

IUPACN-[(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
SMILESC=CC(=O)N[C@@H](C)c1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1
InChIInChI=1S/C32H27F2N5O4S/c1-3-26(41)36-16(2)23-15-24(39-38-23)30-28(27-22(34)13-19(33)14-25(27)43-10-9-40)31-21(7-11-44-31)29(37-30)18-4-5-20-17(12-18)6-8-35-32(20)42/h3-5,7,11-16,40H,1,6,8-10H2,2H3,(H,35,42)(H,36,41)(H,38,39)/t16-/m0/s1
InChIKeyORAUEAHISKRYFB-INIZCTEOSA-N
MW615.66 g/mol
LogP5.32
Rot. Bonds9

About 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

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 (PubChem CID 169135364) has the molecular formula C32H27F2N5O4S and a molecular weight of 615.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169135364
Molecular FormulaC32H27F2N5O4S
Molecular Weight615.66 g/mol
Exact Mass615.18
IUPAC NameN-[(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
SMILESC=CC(=O)N[C@@H](C)c1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1
InChIInChI=1S/C32H27F2N5O4S/c1-3-26(41)36-16(2)23-15-24(39-38-23)30-28(27-22(34)13-19(33)14-25(27)43-10-9-40)31-21(7-11-44-31)29(37-30)18-4-5-20-17(12-18)6-8-35-32(20)42/h3-5,7,11-16,40H,1,6,8-10H2,2H3,(H,35,42)(H,36,41)(H,38,39)/t16-/m0/s1
InChIKeyORAUEAHISKRYFB-INIZCTEOSA-N
XLogP5.32
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@@H](C)c1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1.
What is the InChIKey of 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?
The InChIKey is ORAUEAHISKRYFB-INIZCTEOSA-N. The full InChI is InChI=1S/C32H27F2N5O4S/c1-3-26(41)36-16(2)23-15-24(39-38-23)30-28(27-22(34)13-19(33)14-25(27)43-10-9-40)31-21(7-11-44-31)29(37-30)18-4-5-20-17(12-18)6-8-35-32(20)42/h3-5,7,11-16,40H,1,6,8-10H2,2H3,(H,35,42)(H,36,41)(H,38,39)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 615.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169135364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).