2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one

C25H25N5O — CID 162652569

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H25N5O/c1-14-6-17(7-19-13-30(25(31)23(14)19)15(2)16-4-5-16)18-8-21-22(11-27-24(21)26-9-18)20-10-28-29(3)12-20/h6-12,15-16H,4-5,13H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyOMDKAXAADSVBLA-HNNXBMFYSA-N
MW411.51 g/mol
LogP4.69
Rot. Bonds4

About 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one (PubChem CID 162652569) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
PubChem CID162652569
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H25N5O/c1-14-6-17(7-19-13-30(25(31)23(14)19)15(2)16-4-5-16)18-8-21-22(11-27-24(21)26-9-18)20-10-28-29(3)12-20/h6-12,15-16H,4-5,13H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyOMDKAXAADSVBLA-HNNXBMFYSA-N
XLogP4.69
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one (CID 162652569) is 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one is Cc1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
The InChIKey is OMDKAXAADSVBLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-14-6-17(7-19-13-30(25(31)23(14)19)15(2)16-4-5-16)18-8-21-22(11-27-24(21)26-9-18)20-10-28-29(3)12-20/h6-12,15-16H,4-5,13H2,1-3H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one has a molecular weight of 411.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162652569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).