N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

C19H16F2N4O3S2 — CID 70842375

IUPACN-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)Nc2ccc(F)c(C(=O)C3CNc4ncccc43)c2F)s1
InChIInChI=1S/C19H16F2N4O3S2/c1-9-19(29-10(2)24-9)30(27,28)25-14-6-5-13(20)15(16(14)21)17(26)12-8-23-18-11(12)4-3-7-22-18/h3-7,12,25H,8H2,1-2H3,(H,22,23)
InChIKeySBJQICNKBHJWJV-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.63
Rot. Bonds5

About N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 70842375) has the molecular formula C19H16F2N4O3S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
PubChem CID70842375
Molecular FormulaC19H16F2N4O3S2
Molecular Weight450.49 g/mol
Exact Mass450.06
IUPAC NameN-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)Nc2ccc(F)c(C(=O)C3CNc4ncccc43)c2F)s1
InChIInChI=1S/C19H16F2N4O3S2/c1-9-19(29-10(2)24-9)30(27,28)25-14-6-5-13(20)15(16(14)21)17(26)12-8-23-18-11(12)4-3-7-22-18/h3-7,12,25H,8H2,1-2H3,(H,22,23)
InChIKeySBJQICNKBHJWJV-UHFFFAOYSA-N
XLogP3.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (CID 70842375) is N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)Nc2ccc(F)c(C(=O)C3CNc4ncccc43)c2F)s1.
What is the InChIKey of N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The InChIKey is SBJQICNKBHJWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3S2/c1-9-19(29-10(2)24-9)30(27,28)25-14-6-5-13(20)15(16(14)21)17(26)12-8-23-18-11(12)4-3-7-22-18/h3-7,12,25H,8H2,1-2H3,(H,22,23).
What are the key properties of N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 450.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 70842375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).