(3,3-difluoropyrrolidin-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

C22H20F2N6OS — CID 121414535

IUPAC(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1
InChIInChI=1S/C22H20F2N6OS/c23-22(24)5-8-29(11-22)21(31)13-1-2-16-17(9-13)32-20-18(16)19(25-12-26-20)28-14-4-7-30-15(10-14)3-6-27-30/h3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,25,26,28)/t13-/m0/s1
InChIKeyMYJYYWDIECEUAY-ZDUSSCGKSA-N
MW454.51 g/mol
LogP4.06
Rot. Bonds3

About (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 121414535) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 CID121414535
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1
InChIInChI=1S/C22H20F2N6OS/c23-22(24)5-8-29(11-22)21(31)13-1-2-16-17(9-13)32-20-18(16)19(25-12-26-20)28-14-4-7-30-15(10-14)3-6-27-30/h3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,25,26,28)/t13-/m0/s1
InChIKeyMYJYYWDIECEUAY-ZDUSSCGKSA-N
XLogP4.06
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 121414535) is (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-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)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-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 MYJYYWDIECEUAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c23-22(24)5-8-29(11-22)21(31)13-1-2-16-17(9-13)32-20-18(16)19(25-12-26-20)28-14-4-7-30-15(10-14)3-6-27-30/h3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,25,26,28)/t13-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 454.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-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 121414535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).