1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C28H24F2N6O2S — CID 169135251

IUPAC1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2C[C@H]1C
InChIInChI=1S/C28H24F2N6O2S/c1-5-23(37)35-14-18-10-21(33-36(18)12-15(35)2)27-25(24-20(30)8-17(29)9-22(24)38-4)28-19(6-7-39-28)26(32-27)16-11-31-34(3)13-16/h5-11,13,15H,1,12,14H2,2-4H3/t15-/m1/s1
InChIKeyHCSWYOQCAMNHQS-OAHLLOKOSA-N
MW546.60 g/mol
LogP5.43
Rot. Bonds5

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

1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135251) has the molecular formula C28H24F2N6O2S and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169135251
Molecular FormulaC28H24F2N6O2S
Molecular Weight546.60 g/mol
Exact Mass546.16
IUPAC Name1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2C[C@H]1C
InChIInChI=1S/C28H24F2N6O2S/c1-5-23(37)35-14-18-10-21(33-36(18)12-15(35)2)27-25(24-20(30)8-17(29)9-22(24)38-4)28-19(6-7-39-28)26(32-27)16-11-31-34(3)13-16/h5-11,13,15H,1,12,14H2,2-4H3/t15-/m1/s1
InChIKeyHCSWYOQCAMNHQS-OAHLLOKOSA-N
XLogP5.43
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135251) is 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC)nn2C[C@H]1C.
What is the InChIKey of 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is HCSWYOQCAMNHQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H24F2N6O2S/c1-5-23(37)35-14-18-10-21(33-36(18)12-15(35)2)27-25(24-20(30)8-17(29)9-22(24)38-4)28-19(6-7-39-28)26(32-27)16-11-31-34(3)13-16/h5-11,13,15H,1,12,14H2,2-4H3/t15-/m1/s1.
What are the key properties of 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 546.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).