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

C25H20ClFN6O2S — CID 121414457

IUPAC(7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIInChI=1S/C25H20ClFN6O2S/c1-35-20-11-33-15(6-7-30-33)10-19(20)32-23-22-16-4-2-13(8-21(16)36-25(22)29-12-28-23)24(34)31-14-3-5-18(27)17(26)9-14/h3,5-7,9-13H,2,4,8H2,1H3,(H,31,34)(H,28,29,32)/t13-/m0/s1
InChIKeyHKMZFIPGKDEZAA-ZDUSSCGKSA-N
MW522.99 g/mol
LogP5.63
Rot. Bonds5

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

(7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414457) has the molecular formula C25H20ClFN6O2S and a molecular weight of 522.99 g/mol. Its IUPAC name is (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414457
Molecular FormulaC25H20ClFN6O2S
Molecular Weight522.99 g/mol
Exact Mass522.10
IUPAC Name(7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIInChI=1S/C25H20ClFN6O2S/c1-35-20-11-33-15(6-7-30-33)10-19(20)32-23-22-16-4-2-13(8-21(16)36-25(22)29-12-28-23)24(34)31-14-3-5-18(27)17(26)9-14/h3,5-7,9-13H,2,4,8H2,1H3,(H,31,34)(H,28,29,32)/t13-/m0/s1
InChIKeyHKMZFIPGKDEZAA-ZDUSSCGKSA-N
XLogP5.63
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-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)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414457) is (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)C3.
What is the InChIKey of (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is HKMZFIPGKDEZAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20ClFN6O2S/c1-35-20-11-33-15(6-7-30-33)10-19(20)32-23-22-16-4-2-13(8-21(16)36-25(22)29-12-28-23)24(34)31-14-3-5-18(27)17(26)9-14/h3,5-7,9-13H,2,4,8H2,1H3,(H,31,34)(H,28,29,32)/t13-/m0/s1.
What are the key properties of (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(3-chloro-4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).