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

C21H21F2N7O3S — CID 58316807

IUPACN-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cn(C)nc4C)c23)c1F
InChIInChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)29-14-6-5-13(22)17(18(14)23)19(31)12-8-24-20-16(12)21(26-10-25-20)27-15-9-30(3)28-11(15)2/h5-6,8-10,29H,4,7H2,1-3H3,(H2,24,25,26,27)
InChIKeyDJHVKZMVBVZTDW-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.40
Rot. Bonds8

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

N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58316807) has the molecular formula C21H21F2N7O3S and a molecular weight of 489.51 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]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58316807
Molecular FormulaC21H21F2N7O3S
Molecular Weight489.51 g/mol
Exact Mass489.14
IUPAC NameN-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cn(C)nc4C)c23)c1F
InChIInChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)29-14-6-5-13(22)17(18(14)23)19(31)12-8-24-20-16(12)21(26-10-25-20)27-15-9-30(3)28-11(15)2/h5-6,8-10,29H,4,7H2,1-3H3,(H2,24,25,26,27)
InChIKeyDJHVKZMVBVZTDW-UHFFFAOYSA-N
XLogP3.40
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.40
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]propane-1-sulfonamide 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]propane-1-sulfonamide?
The IUPAC name of N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58316807) is N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
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]propane-1-sulfonamide?
The canonical SMILES for N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cn(C)nc4C)c23)c1F.
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]propane-1-sulfonamide?
The InChIKey is DJHVKZMVBVZTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)29-14-6-5-13(22)17(18(14)23)19(31)12-8-24-20-16(12)21(26-10-25-20)27-15-9-30(3)28-11(15)2/h5-6,8-10,29H,4,7H2,1-3H3,(H2,24,25,26,27).
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]propane-1-sulfonamide?
N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 489.51 g/mol, XLogP of 3.40, 8 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]propane-1-sulfonamide is sourced from PubChem (CID 58316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).