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

C25H21FN6O2S — CID 121414387

IUPAC(7S)-N-(3-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)Nc1cccc(F)c1)C3
InChIInChI=1S/C25H21FN6O2S/c1-34-20-12-32-17(7-8-29-32)11-19(20)31-23-22-18-6-5-14(9-21(18)35-25(22)28-13-27-23)24(33)30-16-4-2-3-15(26)10-16/h2-4,7-8,10-14H,5-6,9H2,1H3,(H,30,33)(H,27,28,31)/t14-/m0/s1
InChIKeyWVNPKOQLVXNOGS-AWEZNQCLSA-N
MW488.55 g/mol
LogP4.97
Rot. Bonds5

About (7S)-N-(3-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-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 121414387) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is (7S)-N-(3-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-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 CID121414387
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Name(7S)-N-(3-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)Nc1cccc(F)c1)C3
InChIInChI=1S/C25H21FN6O2S/c1-34-20-12-32-17(7-8-29-32)11-19(20)31-23-22-18-6-5-14(9-21(18)35-25(22)28-13-27-23)24(33)30-16-4-2-3-15(26)10-16/h2-4,7-8,10-14H,5-6,9H2,1H3,(H,30,33)(H,27,28,31)/t14-/m0/s1
InChIKeyWVNPKOQLVXNOGS-AWEZNQCLSA-N
XLogP4.97
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-N-(3-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-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-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 121414387) is (7S)-N-(3-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-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-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)Nc1cccc(F)c1)C3.
What is the InChIKey of (7S)-N-(3-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 WVNPKOQLVXNOGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c1-34-20-12-32-17(7-8-29-32)11-19(20)31-23-22-18-6-5-14(9-21(18)35-25(22)28-13-27-23)24(33)30-16-4-2-3-15(26)10-16/h2-4,7-8,10-14H,5-6,9H2,1H3,(H,30,33)(H,27,28,31)/t14-/m0/s1.
What are the key properties of (7S)-N-(3-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-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 488.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(3-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 121414387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).