1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol

C30H30F2N6O2S — CID 170099637

IUPAC1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol
SMILESC=CC(O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)nn2C[C@H]1C
InChIInChI=1S/C30H30F2N6O2S/c1-6-25(39)37-15-20-11-23(35-38(20)13-17(37)4)29-27(26-22(32)9-19(31)10-24(26)40-16(2)3)30-21(7-8-41-30)28(34-29)18-12-33-36(5)14-18/h6-12,14,16-17,25,39H,1,13,15H2,2-5H3/t17-,25?/m1/s1
InChIKeyUCXBEFHDYURKFE-SMFUYQKNSA-N
MW576.67 g/mol
LogP6.00
Rot. Bonds7

About 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol

1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol (PubChem CID 170099637) has the molecular formula C30H30F2N6O2S and a molecular weight of 576.67 g/mol. Its IUPAC name is 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol.

Molecular Properties

Compound Name1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol
PubChem CID170099637
Molecular FormulaC30H30F2N6O2S
Molecular Weight576.67 g/mol
Exact Mass576.21
IUPAC Name1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol
SMILESC=CC(O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)nn2C[C@H]1C
InChIInChI=1S/C30H30F2N6O2S/c1-6-25(39)37-15-20-11-23(35-38(20)13-17(37)4)29-27(26-22(32)9-19(31)10-24(26)40-16(2)3)30-21(7-8-41-30)28(34-29)18-12-33-36(5)14-18/h6-12,14,16-17,25,39H,1,13,15H2,2-5H3/t17-,25?/m1/s1
InChIKeyUCXBEFHDYURKFE-SMFUYQKNSA-N
XLogP6.00
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol?
The IUPAC name of 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol (CID 170099637) is 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol.
What is the SMILES notation for 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol?
The canonical SMILES for 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol is C=CC(O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)nn2C[C@H]1C.
What is the InChIKey of 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol?
The InChIKey is UCXBEFHDYURKFE-SMFUYQKNSA-N. The full InChI is InChI=1S/C30H30F2N6O2S/c1-6-25(39)37-15-20-11-23(35-38(20)13-17(37)4)29-27(26-22(32)9-19(31)10-24(26)40-16(2)3)30-21(7-8-41-30)28(34-29)18-12-33-36(5)14-18/h6-12,14,16-17,25,39H,1,13,15H2,2-5H3/t17-,25?/m1/s1.
What are the key properties of 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol?
1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol has a molecular weight of 576.67 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-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-ol is sourced from PubChem (CID 170099637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).