(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C21H18F2N6OS — CID 121414572

IUPAC(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC(F)(F)C1
InChIInChI=1S/C21H18F2N6OS/c22-21(23)9-28(10-21)20(30)12-1-2-15-16(7-12)31-19-17(15)18(24-11-25-19)27-13-4-6-29-14(8-13)3-5-26-29/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,25,27)/t12-/m0/s1
InChIKeyXHZALQVDKHZOBJ-LBPRGKRZSA-N
MW440.48 g/mol
LogP3.66
Rot. Bonds3

About (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414572) has the molecular formula C21H18F2N6OS and a molecular weight of 440.48 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414572
Molecular FormulaC21H18F2N6OS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC(F)(F)C1
InChIInChI=1S/C21H18F2N6OS/c22-21(23)9-28(10-21)20(30)12-1-2-15-16(7-12)31-19-17(15)18(24-11-25-19)27-13-4-6-29-14(8-13)3-5-26-29/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,25,27)/t12-/m0/s1
InChIKeyXHZALQVDKHZOBJ-LBPRGKRZSA-N
XLogP3.66
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

CID 134207712
CID 134207712
N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 164616907
2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 164623364
US10487092, Example 18
CID 121414371
US10487092, Example 47
CID 121414415
US10487092, Example 43
CID 121414443
US10487092, Example 48
CID 121414460
US10487092, Example 34
CID 121414535
US10487092, Example 79
CID 134598850
US10487092, Example 80
CID 134598851
US10487092, Example 88
CID 134598861
(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
CID 137387749

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414572) is (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is XHZALQVDKHZOBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N6OS/c22-21(23)9-28(10-21)20(30)12-1-2-15-16(7-12)31-19-17(15)18(24-11-25-19)27-13-4-6-29-14(8-13)3-5-26-29/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,25,27)/t12-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 440.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).