(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide

C29H34BrN5O2 — CID 10187985

IUPAC(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C[C@@]1(C(N)=O)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C29H34BrN5O2/c1-18(2)15-29(27(31)37)16-20(24-17-32-12-13-34-24)25(23-8-6-7-11-33-23)35(29)26(36)19-9-10-21(22(30)14-19)28(3,4)5/h6-14,17-18,20,25H,15-16H2,1-5H3,(H2,31,37)/t20-,25-,29+/m1/s1
InChIKeyMTMYRKNBQUUUEW-ROQFYEMFSA-N
MW564.53 g/mol
LogP5.57
Rot. Bonds6

About (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide (PubChem CID 10187985) has the molecular formula C29H34BrN5O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide
PubChem CID10187985
Molecular FormulaC29H34BrN5O2
Molecular Weight564.53 g/mol
Exact Mass563.19
IUPAC Name(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C[C@@]1(C(N)=O)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C29H34BrN5O2/c1-18(2)15-29(27(31)37)16-20(24-17-32-12-13-34-24)25(23-8-6-7-11-33-23)35(29)26(36)19-9-10-21(22(30)14-19)28(3,4)5/h6-14,17-18,20,25H,15-16H2,1-5H3,(H2,31,37)/t20-,25-,29+/m1/s1
InChIKeyMTMYRKNBQUUUEW-ROQFYEMFSA-N
XLogP5.57
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide (CID 10187985) is (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide is CC(C)C[C@@]1(C(N)=O)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1.
What is the InChIKey of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is MTMYRKNBQUUUEW-ROQFYEMFSA-N. The full InChI is InChI=1S/C29H34BrN5O2/c1-18(2)15-29(27(31)37)16-20(24-17-32-12-13-34-24)25(23-8-6-7-11-33-23)35(29)26(36)19-9-10-21(22(30)14-19)28(3,4)5/h6-14,17-18,20,25H,15-16H2,1-5H3,(H2,31,37)/t20-,25-,29+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide?
(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 564.53 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10187985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).