(7S)-4-[(6-chloropyrazolo[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

C22H20ClF3N6OS — CID 121414460

IUPAC(7S)-4-[(6-chloropyrazolo[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
SMILESCN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C22H20ClF3N6OS/c1-31(7-5-22(24,25)26)21(33)12-2-3-14-17(8-12)34-20-18(14)19(27-11-28-20)30-16-9-13-4-6-29-32(13)10-15(16)23/h4,6,9-12H,2-3,5,7-8H2,1H3,(H,27,28,30)/t12-/m0/s1
InChIKeyPKKVWMJADOMZRX-LBPRGKRZSA-N
MW508.96 g/mol
LogP5.25
Rot. Bonds5

About (7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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 121414460) has the molecular formula C22H20ClF3N6OS and a molecular weight of 508.96 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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 CID121414460
Molecular FormulaC22H20ClF3N6OS
Molecular Weight508.96 g/mol
Exact Mass508.11
IUPAC Name(7S)-4-[(6-chloropyrazolo[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
SMILESCN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C22H20ClF3N6OS/c1-31(7-5-22(24,25)26)21(33)12-2-3-14-17(8-12)34-20-18(14)19(27-11-28-20)30-16-9-13-4-6-29-32(13)10-15(16)23/h4,6,9-12H,2-3,5,7-8H2,1H3,(H,27,28,30)/t12-/m0/s1
InChIKeyPKKVWMJADOMZRX-LBPRGKRZSA-N
XLogP5.25
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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-chloropyrazolo[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 121414460) is (7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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-chloropyrazolo[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 CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.
What is the InChIKey of (7S)-4-[(6-chloropyrazolo[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 PKKVWMJADOMZRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClF3N6OS/c1-31(7-5-22(24,25)26)21(33)12-2-3-14-17(8-12)34-20-18(14)19(27-11-28-20)30-16-9-13-4-6-29-32(13)10-15(16)23/h4,6,9-12H,2-3,5,7-8H2,1H3,(H,27,28,30)/t12-/m0/s1.
What are the key properties of (7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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 508.96 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-chloropyrazolo[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 121414460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).