N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide

C22H19F3N5O3S+ — CID 123977397

IUPACN-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4cccc(F)c4)c23)c1F
InChIInChI=1S/C22H18F3N5O3S/c1-2-8-34(32,33)30-16-7-6-15(24)18(19(16)25)20(31)14-10-26-21-17(14)22(28-11-27-21)29-13-5-3-4-12(23)9-13/h3-7,9-11,30H,2,8H2,1H3,(H2,26,27,28,29)/p+1
InChIKeyGGDDDHNSVOHNGQ-UHFFFAOYSA-O
MW490.49 g/mol
LogP3.92
Rot. Bonds8

About N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 123977397) has the molecular formula C22H19F3N5O3S+ and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID123977397
Molecular FormulaC22H19F3N5O3S+
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC NameN-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4cccc(F)c4)c23)c1F
InChIInChI=1S/C22H18F3N5O3S/c1-2-8-34(32,33)30-16-7-6-15(24)18(19(16)25)20(31)14-10-26-21-17(14)22(28-11-27-21)29-13-5-3-4-12(23)9-13/h3-7,9-11,30H,2,8H2,1H3,(H2,26,27,28,29)/p+1
InChIKeyGGDDDHNSVOHNGQ-UHFFFAOYSA-O
XLogP3.92
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide (CID 123977397) is N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4cccc(F)c4)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is GGDDDHNSVOHNGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F3N5O3S/c1-2-8-34(32,33)30-16-7-6-15(24)18(19(16)25)20(31)14-10-26-21-17(14)22(28-11-27-21)29-13-5-3-4-12(23)9-13/h3-7,9-11,30H,2,8H2,1H3,(H2,26,27,28,29)/p+1.
What are the key properties of N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 490.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123977397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).