2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

C25H26N6O3S — CID 162648811

IUPAC2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H26N6O3S/c1-14(15-4-5-15)31-13-18-6-16(8-22(23(18)25(31)32)35(33,34)26-2)17-7-20-21(11-28-24(20)27-9-17)19-10-29-30(3)12-19/h6-12,14-15,26H,4-5,13H2,1-3H3,(H,27,28)/t14-/m0/s1
InChIKeyXIFKGJBEARFSLO-AWEZNQCLSA-N
MW490.59 g/mol
LogP3.29
Rot. Bonds6

About 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (PubChem CID 162648811) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
PubChem CID162648811
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H26N6O3S/c1-14(15-4-5-15)31-13-18-6-16(8-22(23(18)25(31)32)35(33,34)26-2)17-7-20-21(11-28-24(20)27-9-17)19-10-29-30(3)12-19/h6-12,14-15,26H,4-5,13H2,1-3H3,(H,27,28)/t14-/m0/s1
InChIKeyXIFKGJBEARFSLO-AWEZNQCLSA-N
XLogP3.29
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (CID 162648811) is 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is CNS(=O)(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The InChIKey is XIFKGJBEARFSLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-14(15-4-5-15)31-13-18-6-16(8-22(23(18)25(31)32)35(33,34)26-2)17-7-20-21(11-28-24(20)27-9-17)19-10-29-30(3)12-19/h6-12,14-15,26H,4-5,13H2,1-3H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide has a molecular weight of 490.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is sourced from PubChem (CID 162648811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).