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

C25H26N6O3S — CID 162643369

IUPACN-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(NS(C)(=O)=O)c2C1=O
InChIInChI=1S/C25H26N6O3S/c1-14(15-4-5-15)31-13-18-6-16(8-22(23(18)25(31)32)29-35(3,33)34)17-7-20-21(11-27-24(20)26-9-17)19-10-28-30(2)12-19/h6-12,14-15,29H,4-5,13H2,1-3H3,(H,26,27)/t14-/m0/s1
InChIKeyCVESMVSDHUNNFW-AWEZNQCLSA-N
MW490.59 g/mol
LogP3.76
Rot. Bonds6

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

N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide (PubChem CID 162643369) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide
PubChem CID162643369
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(NS(C)(=O)=O)c2C1=O
InChIInChI=1S/C25H26N6O3S/c1-14(15-4-5-15)31-13-18-6-16(8-22(23(18)25(31)32)29-35(3,33)34)17-7-20-21(11-27-24(20)26-9-17)19-10-28-30(2)12-19/h6-12,14-15,29H,4-5,13H2,1-3H3,(H,26,27)/t14-/m0/s1
InChIKeyCVESMVSDHUNNFW-AWEZNQCLSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide (CID 162643369) is N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide is C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(NS(C)(=O)=O)c2C1=O.
What is the InChIKey of N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
The InChIKey is CVESMVSDHUNNFW-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)29-35(3,33)34)17-7-20-21(11-27-24(20)26-9-17)19-10-28-30(2)12-19/h6-12,14-15,29H,4-5,13H2,1-3H3,(H,26,27)/t14-/m0/s1.
What are the key properties of N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-cyclopropylethyl]-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 162643369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).