N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide

C23H20F3N5O4S — CID 58316736

IUPACN-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c2F)cc1F
InChIInChI=1S/C23H20F3N5O4S/c1-11(2)30-23-18-13(9-27-22(18)28-10-29-23)21(32)19-14(24)5-6-16(20(19)26)31-36(33,34)12-4-7-17(35-3)15(25)8-12/h4-11,31H,1-3H3,(H2,27,28,29,30)
InChIKeyVIQLPAWIRLQSOM-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.24
Rot. Bonds8

About N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 58316736) has the molecular formula C23H20F3N5O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID58316736
Molecular FormulaC23H20F3N5O4S
Molecular Weight519.51 g/mol
Exact Mass519.12
IUPAC NameN-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c2F)cc1F
InChIInChI=1S/C23H20F3N5O4S/c1-11(2)30-23-18-13(9-27-22(18)28-10-29-23)21(32)19-14(24)5-6-16(20(19)26)31-36(33,34)12-4-7-17(35-3)15(25)8-12/h4-11,31H,1-3H3,(H2,27,28,29,30)
InChIKeyVIQLPAWIRLQSOM-UHFFFAOYSA-N
XLogP4.24
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 58316736) is N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(NC(C)C)c34)c2F)cc1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is VIQLPAWIRLQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4S/c1-11(2)30-23-18-13(9-27-22(18)28-10-29-23)21(32)19-14(24)5-6-16(20(19)26)31-36(33,34)12-4-7-17(35-3)15(25)8-12/h4-11,31H,1-3H3,(H2,27,28,29,30).
What are the key properties of N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 519.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 58316736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).