N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide

C30H23F3N6O3S — CID 170098581

IUPACN-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cc(-c2nc(-c3cnc4c(c3)CNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OC(C)C)n[nH]1
InChIInChI=1S/C30H23F3N6O3S/c1-13(2)42-22-8-17(32)7-20(33)23(22)24-27(21-9-18(38-39-21)12-36-29(40)14(3)31)37-25(19-4-5-43-28(19)24)15-6-16-11-35-30(41)26(16)34-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,35,41)(H,36,40)(H,38,39)
InChIKeySUFMGBHLMFISCH-UHFFFAOYSA-N
MW604.61 g/mol
LogP5.82
Rot. Bonds8

About N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide

N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide (PubChem CID 170098581) has the molecular formula C30H23F3N6O3S and a molecular weight of 604.61 g/mol. Its IUPAC name is N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide
PubChem CID170098581
Molecular FormulaC30H23F3N6O3S
Molecular Weight604.61 g/mol
Exact Mass604.15
IUPAC NameN-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cc(-c2nc(-c3cnc4c(c3)CNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OC(C)C)n[nH]1
InChIInChI=1S/C30H23F3N6O3S/c1-13(2)42-22-8-17(32)7-20(33)23(22)24-27(21-9-18(38-39-21)12-36-29(40)14(3)31)37-25(19-4-5-43-28(19)24)15-6-16-11-35-30(41)26(16)34-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,35,41)(H,36,40)(H,38,39)
InChIKeySUFMGBHLMFISCH-UHFFFAOYSA-N
XLogP5.82
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide (CID 170098581) is N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NCc1cc(-c2nc(-c3cnc4c(c3)CNC4=O)c3ccsc3c2-c2c(F)cc(F)cc2OC(C)C)n[nH]1.
What is the InChIKey of N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide?
The InChIKey is SUFMGBHLMFISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O3S/c1-13(2)42-22-8-17(32)7-20(33)23(22)24-27(21-9-18(38-39-21)12-36-29(40)14(3)31)37-25(19-4-5-43-28(19)24)15-6-16-11-35-30(41)26(16)34-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,35,41)(H,36,40)(H,38,39).
What are the key properties of N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide?
N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide has a molecular weight of 604.61 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 170098581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).