[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

C21H15F3N4O2S — CID 126731448

IUPAC[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCOc1ccc(SNc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1F
InChIInChI=1S/C21H15F3N4O2S/c1-10-17-12(8-25-21(17)27-9-26-10)20(29)18-13(22)4-5-15(19(18)24)28-31-11-3-6-16(30-2)14(23)7-11/h3-9,28H,1-2H3,(H,25,26,27)
InChIKeyYCIHDODABSPECX-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.04
Rot. Bonds6

About [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 126731448) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID126731448
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCOc1ccc(SNc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1F
InChIInChI=1S/C21H15F3N4O2S/c1-10-17-12(8-25-21(17)27-9-26-10)20(29)18-13(22)4-5-15(19(18)24)28-31-11-3-6-16(30-2)14(23)7-11/h3-9,28H,1-2H3,(H,25,26,27)
InChIKeyYCIHDODABSPECX-UHFFFAOYSA-N
XLogP5.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731487
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 58316736
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
CID 53237971
[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone
CID 123166321
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 70214849
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66644586
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731433
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 126731518
N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 123368121
[5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone
CID 123285377
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731443

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 126731448) is [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is COc1ccc(SNc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1F.
What is the InChIKey of [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is YCIHDODABSPECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-10-17-12(8-25-21(17)27-9-26-10)20(29)18-13(22)4-5-15(19(18)24)28-31-11-3-6-16(30-2)14(23)7-11/h3-9,28H,1-2H3,(H,25,26,27).
What are the key properties of [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 444.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 126731448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).