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-carboxamide

C26H26N6O2 — CID 162651546

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-carboxamide
SMILESCNC(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C26H26N6O2/c1-14(15-4-5-15)32-13-18-6-16(7-21(25(33)27-2)23(18)26(32)34)17-8-20-22(11-29-24(20)28-9-17)19-10-30-31(3)12-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,27,33)(H,28,29)/t14-/m0/s1
InChIKeyQSLVNLAOJMXZIQ-AWEZNQCLSA-N
MW454.53 g/mol
LogP3.74
Rot. Bonds5

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-carboxamide

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-carboxamide (PubChem CID 162651546) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 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-carboxamide.

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-carboxamide
PubChem CID162651546
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
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-carboxamide
SMILESCNC(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C26H26N6O2/c1-14(15-4-5-15)32-13-18-6-16(7-21(25(33)27-2)23(18)26(32)34)17-8-20-22(11-29-24(20)28-9-17)19-10-30-31(3)12-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,27,33)(H,28,29)/t14-/m0/s1
InChIKeyQSLVNLAOJMXZIQ-AWEZNQCLSA-N
XLogP3.74
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-carboxamide?
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-carboxamide (CID 162651546) 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-carboxamide.
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-carboxamide?
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-carboxamide is CNC(=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-carboxamide?
The InChIKey is QSLVNLAOJMXZIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-14(15-4-5-15)32-13-18-6-16(7-21(25(33)27-2)23(18)26(32)34)17-8-20-22(11-29-24(20)28-9-17)19-10-30-31(3)12-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,27,33)(H,28,29)/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-carboxamide?
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-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-carboxamide is sourced from PubChem (CID 162651546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).