(2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide

C29H27N7O3 — CID 126642945

IUPAC(2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H27N7O3/c1-17-5-4-6-26(31-17)32-29(39)25-9-10-35(25)28(38)16-34-15-23(19(3)37)22-12-20(7-8-24(22)34)21-13-30-27-11-18(2)33-36(27)14-21/h4-8,11-15,25H,9-10,16H2,1-3H3,(H,31,32,39)/t25-/m0/s1
InChIKeyVEDNQXCVOGWSFU-VWLOTQADSA-N
MW521.58 g/mol
LogP3.81
Rot. Bonds6

About (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide (PubChem CID 126642945) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide
PubChem CID126642945
Molecular FormulaC29H27N7O3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name(2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H27N7O3/c1-17-5-4-6-26(31-17)32-29(39)25-9-10-35(25)28(38)16-34-15-23(19(3)37)22-12-20(7-8-24(22)34)21-13-30-27-11-18(2)33-36(27)14-21/h4-8,11-15,25H,9-10,16H2,1-3H3,(H,31,32,39)/t25-/m0/s1
InChIKeyVEDNQXCVOGWSFU-VWLOTQADSA-N
XLogP3.81
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide (CID 126642945) is (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide?
The InChIKey is VEDNQXCVOGWSFU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-17-5-4-6-26(31-17)32-29(39)25-9-10-35(25)28(38)16-34-15-23(19(3)37)22-12-20(7-8-24(22)34)21-13-30-27-11-18(2)33-36(27)14-21/h4-8,11-15,25H,9-10,16H2,1-3H3,(H,31,32,39)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)azetidine-2-carboxamide is sourced from PubChem (CID 126642945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).