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

C24H25F2N7OS — CID 121429980

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(F)(F)C1)C3
InChIInChI=1S/C24H25F2N7OS/c1-31(2)18-11-33-15(5-7-29-33)10-17(18)30-21-20-16-4-3-14(9-19(16)35-22(20)28-13-27-21)23(34)32-8-6-24(25,26)12-32/h5,7,10-11,13-14H,3-4,6,8-9,12H2,1-2H3,(H,27,28,30)/t14-/m0/s1
InChIKeyMPVORZJMCGGFNQ-AWEZNQCLSA-N
MW497.58 g/mol
LogP4.12
Rot. Bonds4

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

(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121429980) has the molecular formula C24H25F2N7OS and a molecular weight of 497.58 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-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-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121429980
Molecular FormulaC24H25F2N7OS
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(F)(F)C1)C3
InChIInChI=1S/C24H25F2N7OS/c1-31(2)18-11-33-15(5-7-29-33)10-17(18)30-21-20-16-4-3-14(9-19(16)35-22(20)28-13-27-21)23(34)32-8-6-24(25,26)12-32/h5,7,10-11,13-14H,3-4,6,8-9,12H2,1-2H3,(H,27,28,30)/t14-/m0/s1
InChIKeyMPVORZJMCGGFNQ-AWEZNQCLSA-N
XLogP4.12
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11098041, Example 132
CID 121249676
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]ethanone
CID 89726091
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 89726264
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 118537216
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
US9777000, Example 1.4
CID 78322330
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698144
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698179
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-piperidin-4-ylpyrazol-1-yl)ethanone
CID 89726254
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(2-pyrazol-1-ylphenyl)ethanone
CID 89726283
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3-phenylpyrazol-1-yl)ethanone
CID 117739210

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-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-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121429980) is (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-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-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-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-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(F)(F)C1)C3.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is MPVORZJMCGGFNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F2N7OS/c1-31(2)18-11-33-15(5-7-29-33)10-17(18)30-21-20-16-4-3-14(9-19(16)35-22(20)28-13-27-21)23(34)32-8-6-24(25,26)12-32/h5,7,10-11,13-14H,3-4,6,8-9,12H2,1-2H3,(H,27,28,30)/t14-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 497.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121429980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).