1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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

C34H32F2N6O3S — CID 169133906

IUPAC1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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
SMILES[H]/N=C/c1ccc(-c2nc(-c3cc4n(n3)CCN(C(=O)C=C)C4C)c(-c3c(F)cc(F)cc3OCCOC)c3sccc23)cc1NC
InChIInChI=1S/C34H32F2N6O3S/c1-5-29(43)41-9-10-42-27(19(41)2)17-26(40-42)33-31(30-24(36)15-22(35)16-28(30)45-12-11-44-4)34-23(8-13-46-34)32(39-33)20-6-7-21(18-37)25(14-20)38-3/h5-8,13-19,37-38H,1,9-12H2,2-4H3/b37-18+
InChIKeyNUVPECIKNSBWAU-RQRWGXNHSA-N
MW642.73 g/mol
LogP6.93
Rot. Bonds10

About 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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

1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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 (PubChem CID 169133906) has the molecular formula C34H32F2N6O3S and a molecular weight of 642.73 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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
PubChem CID169133906
Molecular FormulaC34H32F2N6O3S
Molecular Weight642.73 g/mol
Exact Mass642.22
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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
SMILES[H]/N=C/c1ccc(-c2nc(-c3cc4n(n3)CCN(C(=O)C=C)C4C)c(-c3c(F)cc(F)cc3OCCOC)c3sccc23)cc1NC
InChIInChI=1S/C34H32F2N6O3S/c1-5-29(43)41-9-10-42-27(19(41)2)17-26(40-42)33-31(30-24(36)15-22(35)16-28(30)45-12-11-44-4)34-23(8-13-46-34)32(39-33)20-6-7-21(18-37)25(14-20)38-3/h5-8,13-19,37-38H,1,9-12H2,2-4H3/b37-18+
InChIKeyNUVPECIKNSBWAU-RQRWGXNHSA-N
XLogP6.93
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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 169133906) is 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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 is [H]/N=C/c1ccc(-c2nc(-c3cc4n(n3)CCN(C(=O)C=C)C4C)c(-c3c(F)cc(F)cc3OCCOC)c3sccc23)cc1NC.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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?
The InChIKey is NUVPECIKNSBWAU-RQRWGXNHSA-N. The full InChI is InChI=1S/C34H32F2N6O3S/c1-5-29(43)41-9-10-42-27(19(41)2)17-26(40-42)33-31(30-24(36)15-22(35)16-28(30)45-12-11-44-4)34-23(8-13-46-34)32(39-33)20-6-7-21(18-37)25(14-20)38-3/h5-8,13-19,37-38H,1,9-12H2,2-4H3/b37-18+.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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?
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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 has a molecular weight of 642.73 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4-methanimidoyl-3-(methylamino)phenyl]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 is sourced from PubChem (CID 169133906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).