N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

C24H18F3N7O3S — CID 58316883

IUPACN-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCc1nn(C)cc1Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
InChIInChI=1S/C24H18F3N7O3S/c1-12-17(10-34(2)32-12)31-24-19-13(9-28-23(19)29-11-30-24)22(35)20-15(26)7-8-16(21(20)27)33-38(36,37)18-6-4-3-5-14(18)25/h3-11,33H,1-2H3,(H2,28,29,30,31)
InChIKeyMZNUIROSGLQZKD-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 58316883) has the molecular formula C24H18F3N7O3S and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID58316883
Molecular FormulaC24H18F3N7O3S
Molecular Weight541.52 g/mol
Exact Mass541.11
IUPAC NameN-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCc1nn(C)cc1Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
InChIInChI=1S/C24H18F3N7O3S/c1-12-17(10-34(2)32-12)31-24-19-13(9-28-23(19)29-11-30-24)22(35)20-15(26)7-8-16(21(20)27)33-38(36,37)18-6-4-3-5-14(18)25/h3-11,33H,1-2H3,(H2,28,29,30,31)
InChIKeyMZNUIROSGLQZKD-UHFFFAOYSA-N
XLogP4.19
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (CID 58316883) is N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is Cc1nn(C)cc1Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12.
What is the InChIKey of N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is MZNUIROSGLQZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O3S/c1-12-17(10-34(2)32-12)31-24-19-13(9-28-23(19)29-11-30-24)22(35)20-15(26)7-8-16(21(20)27)33-38(36,37)18-6-4-3-5-14(18)25/h3-11,33H,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 541.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 58316883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).