N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide

C25H20F2N6O4S — CID 67174284

IUPACN-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2nc(Nc3cccc(-c4cnco4)c3)c3cc[nH]c3n2)c1F
InChIInChI=1S/C25H20F2N6O4S/c1-2-10-38(35,36)33-18-7-6-17(26)20(21(18)27)22(34)25-31-23-16(8-9-29-23)24(32-25)30-15-5-3-4-14(11-15)19-12-28-13-37-19/h3-9,11-13,33H,2,10H2,1H3,(H2,29,30,31,32)
InChIKeyJOGHOXLBDLEIRE-UHFFFAOYSA-N
MW538.54 g/mol
LogP5.02
Rot. Bonds9

About N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 67174284) has the molecular formula C25H20F2N6O4S and a molecular weight of 538.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID67174284
Molecular FormulaC25H20F2N6O4S
Molecular Weight538.54 g/mol
Exact Mass538.12
IUPAC NameN-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2nc(Nc3cccc(-c4cnco4)c3)c3cc[nH]c3n2)c1F
InChIInChI=1S/C25H20F2N6O4S/c1-2-10-38(35,36)33-18-7-6-17(26)20(21(18)27)22(34)25-31-23-16(8-9-29-23)24(32-25)30-15-5-3-4-14(11-15)19-12-28-13-37-19/h3-9,11-13,33H,2,10H2,1H3,(H2,29,30,31,32)
InChIKeyJOGHOXLBDLEIRE-UHFFFAOYSA-N
XLogP5.02
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide (CID 67174284) is N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2nc(Nc3cccc(-c4cnco4)c3)c3cc[nH]c3n2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is JOGHOXLBDLEIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O4S/c1-2-10-38(35,36)33-18-7-6-17(26)20(21(18)27)22(34)25-31-23-16(8-9-29-23)24(32-25)30-15-5-3-4-14(11-15)19-12-28-13-37-19/h3-9,11-13,33H,2,10H2,1H3,(H2,29,30,31,32).
What are the key properties of N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 538.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 67174284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).