(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C42H40F3N11O5S2 — CID 159043269

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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCC(F)(F)F)C3.COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
InChIInChI=1S/C23H23F3N6O2S.C19H17N5O3S/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;1-27-14-8-24-11(4-5-22-24)7-13(14)23-17-16-12-3-2-10(19(25)26)6-15(12)28-18(16)21-9-20-17/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,27,28,30);4-5,7-10H,2-3,6H2,1H3,(H,25,26)(H,20,21,23)/t13-;10-/m00/s1
InChIKeyJWIOCQCMUZJLJC-RFSNLKLESA-N
MW899.98 g/mol
LogP7.89
Rot. Bonds10

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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 159043269) has the molecular formula C42H40F3N11O5S2 and a molecular weight of 899.98 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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID159043269
Molecular FormulaC42H40F3N11O5S2
Molecular Weight899.98 g/mol
Exact Mass899.26
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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCC(F)(F)F)C3.COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
InChIInChI=1S/C23H23F3N6O2S.C19H17N5O3S/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;1-27-14-8-24-11(4-5-22-24)7-13(14)23-17-16-12-3-2-10(19(25)26)6-15(12)28-18(16)21-9-20-17/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,27,28,30);4-5,7-10H,2-3,6H2,1H3,(H,25,26)(H,20,21,23)/t13-;10-/m00/s1
InChIKeyJWIOCQCMUZJLJC-RFSNLKLESA-N
XLogP7.89
TPSA186.29 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.98
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10487092, Example 92
CID 121414387
US10487092, Example 95
CID 121414395
US10487092, Example 96
CID 121414439
US10487092, Example 91
CID 121414457
US10487092, Example 116
CID 121414374
US10487092, Example 109
CID 121414406
US10487092, Example 125
CID 121414408
US10487092, Example 126
CID 121414412
US10487092, Example 118
CID 121414413
US10487092, Example 99
CID 121414421
US10487092, Example 114
CID 121414423
US10487092, Example 94
CID 121414458

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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 159043269) 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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.
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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCC(F)(F)F)C3.COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is JWIOCQCMUZJLJC-RFSNLKLESA-N. The full InChI is InChI=1S/C23H23F3N6O2S.C19H17N5O3S/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;1-27-14-8-24-11(4-5-22-24)7-13(14)23-17-16-12-3-2-10(19(25)26)6-15(12)28-18(16)21-9-20-17/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,27,28,30);4-5,7-10H,2-3,6H2,1H3,(H,25,26)(H,20,21,23)/t13-;10-/m00/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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 899.98 g/mol, XLogP of 7.89, 10 rotatable bonds, 3 hydrogen bond donors, and 16 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;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 159043269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).