6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H14ClF4N5O3S — CID 171903076

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)(F)F)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H14ClF4N5O3S/c1-34-15-2-10(11(22)3-12(15)23)16-4-13-18(35-16)19(32)31(20(33)29-13)14-7-27-5-9-6-28-30(17(9)14)8-21(24,25)26/h2-7,13,18H,8H2,1H3,(H,29,33)
InChIKeyKNURPRZYKHPYQO-UHFFFAOYSA-N
MW527.89 g/mol
LogP4.38
Rot. Bonds4

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903076) has the molecular formula C21H14ClF4N5O3S and a molecular weight of 527.89 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903076
Molecular FormulaC21H14ClF4N5O3S
Molecular Weight527.89 g/mol
Exact Mass527.04
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)(F)F)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H14ClF4N5O3S/c1-34-15-2-10(11(22)3-12(15)23)16-4-13-18(35-16)19(32)31(20(33)29-13)14-7-27-5-9-6-28-30(17(9)14)8-21(24,25)26/h2-7,13,18H,8H2,1H3,(H,29,33)
InChIKeyKNURPRZYKHPYQO-UHFFFAOYSA-N
XLogP4.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

US20240116946, Example 340
CID 171902928
US20240116946, Example 344
CID 171902932
US20240116946, Example 414
CID 171903002
US20240116946, Example 436
CID 171903024
US20240116946, Example 444
CID 171903026
US20240116946, Example 445
CID 171903027
US20240116946, Example 454
CID 171903034
US20240116946, Example 1034
CID 171903041
US20240116946, Example 482
CID 171903052
US20240116946, Example 487
CID 171903056
US20240116946, Example 488
CID 171903057
US20240116946, Example 499
CID 171903068

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903076) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)(F)F)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KNURPRZYKHPYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O3S/c1-34-15-2-10(11(22)3-12(15)23)16-4-13-18(35-16)19(32)31(20(33)29-13)14-7-27-5-9-6-28-30(17(9)14)8-21(24,25)26/h2-7,13,18H,8H2,1H3,(H,29,33).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 527.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).