N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide

C20H16F3N5O3S — CID 172620845

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3cc(CO)c(F)cc3F)c2F)c2c(N)ncnc21
InChIInChI=1S/C20H16F3N5O3S/c1-28-7-12(17-19(24)25-9-26-20(17)28)11-3-2-4-15(18(11)23)27-32(30,31)16-5-10(8-29)13(21)6-14(16)22/h2-7,9,27,29H,8H2,1H3,(H2,24,25,26)
InChIKeyXIZAKXDCXMLZMA-UHFFFAOYSA-N
MW463.44 g/mol
LogP2.93
Rot. Bonds5

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide (PubChem CID 172620845) has the molecular formula C20H16F3N5O3S and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
PubChem CID172620845
Molecular FormulaC20H16F3N5O3S
Molecular Weight463.44 g/mol
Exact Mass463.09
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3cc(CO)c(F)cc3F)c2F)c2c(N)ncnc21
InChIInChI=1S/C20H16F3N5O3S/c1-28-7-12(17-19(24)25-9-26-20(17)28)11-3-2-4-15(18(11)23)27-32(30,31)16-5-10(8-29)13(21)6-14(16)22/h2-7,9,27,29H,8H2,1H3,(H2,24,25,26)
InChIKeyXIZAKXDCXMLZMA-UHFFFAOYSA-N
XLogP2.93
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide (CID 172620845) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide is Cn1cc(-c2cccc(NS(=O)(=O)c3cc(CO)c(F)cc3F)c2F)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide?
The InChIKey is XIZAKXDCXMLZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3S/c1-28-7-12(17-19(24)25-9-26-20(17)28)11-3-2-4-15(18(11)23)27-32(30,31)16-5-10(8-29)13(21)6-14(16)22/h2-7,9,27,29H,8H2,1H3,(H2,24,25,26).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide has a molecular weight of 463.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 172620845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).