1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C33H28F2N6O3S — CID 169134024

IUPAC1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2[C@@H](C)C1
InChIInChI=1S/C33H28F2N6O3S/c1-4-28(43)40-15-18(2)41-22(17-40)14-26(38-41)32-30(29-24(35)12-21(34)13-27(29)44-9-8-42)33-23(7-10-45-33)31(36-32)19-5-6-25-20(11-19)16-39(3)37-25/h4-7,10-14,16,18,42H,1,8-9,15,17H2,2-3H3/t18-/m0/s1
InChIKeyWZVQDUDDDXDJBO-SFHVURJKSA-N
MW626.69 g/mol
LogP6.12
Rot. Bonds7

About 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169134024) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169134024
Molecular FormulaC33H28F2N6O3S
Molecular Weight626.69 g/mol
Exact Mass626.19
IUPAC Name1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2[C@@H](C)C1
InChIInChI=1S/C33H28F2N6O3S/c1-4-28(43)40-15-18(2)41-22(17-40)14-26(38-41)32-30(29-24(35)12-21(34)13-27(29)44-9-8-42)33-23(7-10-45-33)31(36-32)19-5-6-25-20(11-19)16-39(3)37-25/h4-7,10-14,16,18,42H,1,8-9,15,17H2,2-3H3/t18-/m0/s1
InChIKeyWZVQDUDDDXDJBO-SFHVURJKSA-N
XLogP6.12
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169134024) is 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)nn2[C@@H](C)C1.
What is the InChIKey of 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is WZVQDUDDDXDJBO-SFHVURJKSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-4-28(43)40-15-18(2)41-22(17-40)14-26(38-41)32-30(29-24(35)12-21(34)13-27(29)44-9-8-42)33-23(7-10-45-33)31(36-32)19-5-6-25-20(11-19)16-39(3)37-25/h4-7,10-14,16,18,42H,1,8-9,15,17H2,2-3H3/t18-/m0/s1.
What are the key properties of 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 626.69 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).