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

C21H19ClF2N6OS — CID 121414415

IUPAC(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C21H19ClF2N6OS/c1-29(9-17(23)24)21(31)11-2-3-13-16(6-11)32-20-18(13)19(25-10-26-20)28-15-7-12-4-5-27-30(12)8-14(15)22/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,26,28)/t11-/m0/s1
InChIKeyKGQPFBGJPIPAGJ-NSHDSACASA-N
MW476.94 g/mol
LogP4.56
Rot. Bonds5

About (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414415) has the molecular formula C21H19ClF2N6OS and a molecular weight of 476.94 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414415
Molecular FormulaC21H19ClF2N6OS
Molecular Weight476.94 g/mol
Exact Mass476.10
IUPAC Name(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C21H19ClF2N6OS/c1-29(9-17(23)24)21(31)11-2-3-13-16(6-11)32-20-18(13)19(25-10-26-20)28-15-7-12-4-5-27-30(12)8-14(15)22/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,26,28)/t11-/m0/s1
InChIKeyKGQPFBGJPIPAGJ-NSHDSACASA-N
XLogP4.56
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414415) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CC(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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is KGQPFBGJPIPAGJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClF2N6OS/c1-29(9-17(23)24)21(31)11-2-3-13-16(6-11)32-20-18(13)19(25-10-26-20)28-15-7-12-4-5-27-30(12)8-14(15)22/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,26,28)/t11-/m0/s1.
What are the key properties of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 4.56, 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-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).