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

C20H19F2N7O2S — CID 134598850

IUPAC(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCC(F)F)C3
InChIInChI=1S/C20H19F2N7O2S/c1-31-12-8-29-15(4-5-26-29)27-17(12)28-18-16-11-3-2-10(19(30)23-7-14(21)22)6-13(11)32-20(16)25-9-24-18/h4-5,8-10,14H,2-3,6-7H2,1H3,(H,23,30)(H,24,25,27,28)/t10-/m0/s1
InChIKeyUGGSIUOQKBBFHF-JTQLQIEISA-N
MW459.48 g/mol
LogP2.97
Rot. Bonds6

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

(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 134598850) has the molecular formula C20H19F2N7O2S and a molecular weight of 459.48 g/mol. Its IUPAC name is (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID134598850
Molecular FormulaC20H19F2N7O2S
Molecular Weight459.48 g/mol
Exact Mass459.13
IUPAC Name(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCC(F)F)C3
InChIInChI=1S/C20H19F2N7O2S/c1-31-12-8-29-15(4-5-26-29)27-17(12)28-18-16-11-3-2-10(19(30)23-7-14(21)22)6-13(11)32-20(16)25-9-24-18/h4-5,8-10,14H,2-3,6-7H2,1H3,(H,23,30)(H,24,25,27,28)/t10-/m0/s1
InChIKeyUGGSIUOQKBBFHF-JTQLQIEISA-N
XLogP2.97
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-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-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 134598850) is (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCC(F)F)C3.
What is the InChIKey of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is UGGSIUOQKBBFHF-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19F2N7O2S/c1-31-12-8-29-15(4-5-26-29)27-17(12)28-18-16-11-3-2-10(19(30)23-7-14(21)22)6-13(11)32-20(16)25-9-24-18/h4-5,8-10,14H,2-3,6-7H2,1H3,(H,23,30)(H,24,25,27,28)/t10-/m0/s1.
What are the key properties of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 134598850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).