1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one

C34H32F2N6O3S2 — CID 175679044

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)CCS)[C@@H]3C)nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C34H32F2N6O3S2/c1-19-27-17-25(39-42(27)9-8-41(19)29(43)6-12-46)33-31(30-24(36)15-22(35)16-28(30)45-11-10-44-3)34-23(7-13-47-34)32(38-33)20-4-5-26-21(14-20)18-37-40(26)2/h4-5,7,13-19,46H,6,8-12H2,1-3H3/t19-/m1/s1
InChIKeyUPNLMWTYYTVYDG-LJQANCHMSA-N
MW674.80 g/mol
LogP6.91
Rot. Bonds9

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

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one (PubChem CID 175679044) has the molecular formula C34H32F2N6O3S2 and a molecular weight of 674.80 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one
PubChem CID175679044
Molecular FormulaC34H32F2N6O3S2
Molecular Weight674.80 g/mol
Exact Mass674.19
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)CCS)[C@@H]3C)nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C34H32F2N6O3S2/c1-19-27-17-25(39-42(27)9-8-41(19)29(43)6-12-46)33-31(30-24(36)15-22(35)16-28(30)45-11-10-44-3)34-23(7-13-47-34)32(38-33)20-4-5-26-21(14-20)18-37-40(26)2/h4-5,7,13-19,46H,6,8-12H2,1-3H3/t19-/m1/s1
InChIKeyUPNLMWTYYTVYDG-LJQANCHMSA-N
XLogP6.91
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one (CID 175679044) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)CCS)[C@@H]3C)nc(-c2ccc3c(cnn3C)c2)c2ccsc12.
What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one?
The InChIKey is UPNLMWTYYTVYDG-LJQANCHMSA-N. The full InChI is InChI=1S/C34H32F2N6O3S2/c1-19-27-17-25(39-42(27)9-8-41(19)29(43)6-12-46)33-31(30-24(36)15-22(35)16-28(30)45-11-10-44-3)34-23(7-13-47-34)32(38-33)20-4-5-26-21(14-20)18-37-40(26)2/h4-5,7,13-19,46H,6,8-12H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one?
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one has a molecular weight of 674.80 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 175679044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).