(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

C28H26N8O3 — CID 126642802

IUPAC(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc4ncccn34)cc12
InChIInChI=1S/C28H26N8O3/c1-17-6-3-8-24(31-17)32-27(39)22-7-4-12-34(22)25(38)16-36-21-10-9-19(14-20(21)26(33-36)18(2)37)23-15-30-28-29-11-5-13-35(23)28/h3,5-6,8-11,13-15,22H,4,7,12,16H2,1-2H3,(H,31,32,39)/t22-/m0/s1
InChIKeyGKDKPLVUSBPPBW-QFIPXVFZSA-N
MW522.57 g/mol
LogP3.28
Rot. Bonds6

About (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 126642802) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID126642802
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc4ncccn34)cc12
InChIInChI=1S/C28H26N8O3/c1-17-6-3-8-24(31-17)32-27(39)22-7-4-12-34(22)25(38)16-36-21-10-9-19(14-20(21)26(33-36)18(2)37)23-15-30-28-29-11-5-13-35(23)28/h3,5-6,8-11,13-15,22H,4,7,12,16H2,1-2H3,(H,31,32,39)/t22-/m0/s1
InChIKeyGKDKPLVUSBPPBW-QFIPXVFZSA-N
XLogP3.28
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 126642802) is (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc4ncccn34)cc12.
What is the InChIKey of (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is GKDKPLVUSBPPBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-17-6-3-8-24(31-17)32-27(39)22-7-4-12-34(22)25(38)16-36-21-10-9-19(14-20(21)26(33-36)18(2)37)23-15-30-28-29-11-5-13-35(23)28/h3,5-6,8-11,13-15,22H,4,7,12,16H2,1-2H3,(H,31,32,39)/t22-/m0/s1.
What are the key properties of (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126642802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).