(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H23F3N6O2S — CID 121414439

IUPAC(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCC(F)(F)F)C3
InChIInChI=1S/C23H23F3N6O2S/c1-31(8-6-23(24,25)26)22(33)13-3-4-15-18(9-13)35-21-19(15)20(27-12-28-21)30-16-10-14-5-7-29-32(14)11-17(16)34-2/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,27,28,30)/t13-/m0/s1
InChIKeyYHRCZDIWJYFQEG-ZDUSSCGKSA-N
MW504.54 g/mol
LogP4.61
Rot. Bonds6

About (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414439) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414439
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCC(F)(F)F)C3
InChIInChI=1S/C23H23F3N6O2S/c1-31(8-6-23(24,25)26)22(33)13-3-4-15-18(9-13)35-21-19(15)20(27-12-28-21)30-16-10-14-5-7-29-32(14)11-17(16)34-2/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,27,28,30)/t13-/m0/s1
InChIKeyYHRCZDIWJYFQEG-ZDUSSCGKSA-N
XLogP4.61
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414439) is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCC(F)(F)F)C3.
What is the InChIKey of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is YHRCZDIWJYFQEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-31(8-6-23(24,25)26)22(33)13-3-4-15-18(9-13)35-21-19(15)20(27-12-28-21)30-16-10-14-5-7-29-32(14)11-17(16)34-2/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,27,28,30)/t13-/m0/s1.
What are the key properties of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).